Macintosh i386 OS 10.4.9
date
Tue May 29 20:31:30 PDT 2007
uname -a
Darwin coral.lbl.gov 8.9.1 Darwin Kernel Version 8.9.1: Thu Feb 22 20:55:00 PST 2007; root:xnu-792.18.15~1/RELEASE_I386 i386 i386
gcc -v | & tail -1
gcc version 4.0.1 (Apple Computer, Inc. build 5250)
$BUILD_PYTHON_EXE -V
Python 2.5.1
libtbx.show_date_and_time -v
Date 2007-05-29 Time 20:31:30 PDT -0700 Seconds since the Epoch 1180495890.27
libtbx.show_host_and_user
HOST = coral.lbl.gov
HOSTTYPE = intel-pc
USER = rwgk
PID = 15765
boost.show_platform_info
__FILE__ = /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/meta_ext.cpp
__DATE__ = May 23 2007
__TIME__ = 23:32:27
__i386__
__APPLE_CC__ = 5250
__GNUC__ = 4
__GNUC_MINOR__ = 0
__GNUC_PATCHLEVEL__ = 1
boost::python::cxxabi_cxa_demangle_is_broken(): false
__GXX_WEAK__ = 1
__VERSION__ = 4.0.1 (Apple Computer, Inc. build 5250)
PY_VERSION = 2.5.1
PYTHON_API_VERSION = 1013
sizeof(bool) = 1
sizeof(short) = 2
sizeof(int) = 4
sizeof(long) = 4
sizeof(std::size_t) = 4
sizeof(void*) = 4
sizeof(long long) = 8
sizeof(float) = 4
sizeof(double) = 8
sizeof(long double) = 16
sizeof(boost::int32_t) = 4
sizeof(boost::uint32_t) = 4
sizeof(wchar_t) = 4
sizeof(PY_UNICODE_TYPE) = 2
sys.byteorder: little
import thread: OK
if ( $status == 0 ) then
if ( $SKIP_TESTS != 0 ) then

libtbx.python $LIBTBX_DIST/run_tests.py
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/test_utils.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/utils.py
### HOST = coral.lbl.gov
### HOSTTYPE = intel-pc
### USER = rwgk
### PID = 15769
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/sge_utils.py
*** JOB_ID = None
*** SGE_ARCH = None
*** SGE_TASK_FIRST = None
*** SGE_TASK_LAST = None
*** SGE_TASK_ID = None
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/introspection.py
Virtual memory size: unknown
Resident set size:   unknown
Stack size:          unknown
Virtual memory size: unknown   approx. max: 0
Resident set size:   unknown   approx. max: 0
Stack size:          unknown   approx. max: 0
Memory total:  unknown
Memory free:   unknown
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/easy_run.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/tst_utils.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/math_utils.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/str_utils.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/table_utils.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/tst_dlite.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/tst_tokenizer.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/libtbx/libtbx/phil/tst.py
OK

libtbx.python $BOOST_ADAPTBX_DIST/run_tests.py
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rational.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_rational_truediv.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_optional.py
exercise_wstring: <Boost.Python.function object at 0x60d3d0>
OK

libtbx.python $SCITBX_DIST/run_tests.py
/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_1
Total OK: 435

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_2
Total OK: 268

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_3
Total OK: 164

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_4
Total OK: 1420

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_5
Total OK: 23

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_vec3
Total OK: 59

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat3
Total OK: 82

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_sym_mat3
Total OK: 71

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_mat_ref
Total OK: 60

/net/coral/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_accessors
Total OK: 1725

/net/coral/scratch1/rwgk/auto_build/build/scitbx/serialization/tst_base_256
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_map.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_set.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/stl/tst_vector.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/regression_test.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/tst_flex.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/tst_shared.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/array_family/boost_python/tst_integer_offsets_vs_pointers.py
data_size = 1000 n_repeats = 30000
  use_pointers = False
    use_iterators = 0 time = 0.20 s overhead = 0.00 s (d[p[i]] 4.77484e-08)
    use_iterators = 1 time = 0.20 s overhead = 0.00 s (d[*p++] 4.77484e-08)
  use_pointers = True
    use_iterators = 0 time = 0.21 s overhead = 0.00 s (*dp[i]  4.77484e-08)
    use_iterators = 1 time = 0.29 s overhead = 0.00 s (**dpi++ 4.77484e-08)
    use_iterators = 2 time = 0.20 s overhead = 0.00 s (**dpp++ 4.77484e-08)
data_size = 10000 n_repeats = 3000
  use_pointers = False
    use_iterators = 0 time = 0.23 s overhead = 0.00 s (d[p[i]] -4.91128e-08)
    use_iterators = 1 time = 0.23 s overhead = 0.00 s (d[*p++] -4.91128e-08)
  use_pointers = True
    use_iterators = 0 time = 0.23 s overhead = 0.00 s (*dp[i]  -4.91128e-08)
    use_iterators = 1 time = 0.29 s overhead = 0.00 s (**dpi++ -4.91128e-08)
    use_iterators = 2 time = 0.23 s overhead = 0.00 s (**dpp++ -4.91128e-08)
data_size = 100000 n_repeats = 300
  use_pointers = False
    use_iterators = 0 time = 0.31 s overhead = 0.00 s (d[p[i]] -2.70662e-07)
    use_iterators = 1 time = 0.32 s overhead = 0.00 s (d[*p++] -2.70662e-07)
  use_pointers = True
    use_iterators = 0 time = 0.31 s overhead = 0.00 s (*dp[i]  -2.70662e-07)
    use_iterators = 1 time = 0.33 s overhead = 0.00 s (**dpi++ -2.70662e-07)
    use_iterators = 2 time = 0.30 s overhead = 0.00 s (**dpp++ -2.70662e-07)
data_size = 1000000 n_repeats = 30
  use_pointers = False
    use_iterators = 0 time = 1.52 s overhead = 0.02 s (d[p[i]] -8.27663e-07)
    use_iterators = 1 time = 1.54 s overhead = 0.02 s (d[*p++] -8.27663e-07)
  use_pointers = True
    use_iterators = 0 time = 1.51 s overhead = 0.02 s (*dp[i]  -8.27663e-07)
    use_iterators = 1 time = 1.55 s overhead = 0.01 s (**dpi++ -8.27663e-07)
    use_iterators = 2 time = 1.50 s overhead = 0.01 s (**dpp++ -8.27663e-07)
data_size = 10000000 n_repeats = 3
  use_pointers = False
    use_iterators = 0 time = 2.02 s overhead = 0.15 s (d[p[i]] 1.05539e-06)
    use_iterators = 1 time = 2.03 s overhead = 0.15 s (d[*p++] 1.05539e-06)
  use_pointers = True
    use_iterators = 0 time = 2.02 s overhead = 0.15 s (*dp[i]  1.05539e-06)
    use_iterators = 1 time = 2.00 s overhead = 0.16 s (**dpi++ 1.05539e-06)
    use_iterators = 2 time = 2.03 s overhead = 0.15 s (**dpp++ 1.05539e-06)
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/matrix.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/tst_random_transform.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/tst_graph.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_math.py
time_eigensystem_real_symmetric: 5.270 micro seconds
unimodular range 0: count=0, time=0.00 s
unimodular range 1: count=3480, time=0.00 s
unimodular range 2: count=67704, time=0.02 s
unimodular range 3: count=640824, time=0.18 s
unimodular range 4: count=2597208, time=1.23 s
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_r3_rotation.py
u+s,u,s: 8.55 8.23 0.32 micro-seconds/tick: 1.052

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_resample.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_line_search.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_gaussian.py
u+s,u,s: 44.18 43.67 0.52 micro-seconds/tick: 1.825

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_quadrature.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_halton.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/tst_euler_angles.py
u+s,u,s: 10.28 9.95 0.33 micro-seconds/tick: 0.477

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/tst_superpose.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/math/sieve_of_eratosthenes.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/include/scitbx/minpack/tst.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/lbfgs/boost_python/tst_lbfgs.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/lbfgsb/boost_python/tst_lbfgsb.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/fftpack/boost_python/tst_fftpack.py
u+s,u,s: 3.93 3.75 0.18

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/flex_array_loops.py
10.0
11.0
12.0

10.0
11.0
12.0

0 10.0
1 11.0
2 12.0

100.0
110.0
120.0

200.0
210.0
220.0

OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/lbfgs_recipe.py
refinery
compute_functional_and_gradients
callback_after_step
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/lbfgs_linear_least_squares_fit.py
fit.slope: -3.14222509447
fit.y_intercept: 1.78916333554
 x_obs  y_obs y_calc  diff
  1.00  -1.38  -1.35  -0.03
  2.00  -4.50  -4.50  -0.00
  3.00  -7.61  -7.64   0.03
  4.00 -10.80 -10.78  -0.02
  5.00 -13.88 -13.92   0.04
  6.00 -17.07 -17.06  -0.01
  7.00 -20.21 -20.21  -0.00
  8.00 -23.37 -23.35  -0.02
  9.00 -26.45 -26.49   0.04
 10.00 -29.66 -29.63  -0.03

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/chebyshev_lsq_example.py
Trying to determine the best number of terms 
 via cross validation techniques

Fitting with 13 terms

Least Squares residual: 1.975448
  R2-value            : 0.005521

Maximum deviation between fitted and error free data:
    0.125
Mean deviation between fitted and error free data:
    0.038

Maximum deviation between fitted and observed data:
    0.302
Mean deviation between fitted and observed data:
    0.121

Showing 10 points
   x    y_obs y_ideal y_fit
 0.010  1.385  1.195  1.291
 0.099  2.146  2.061  2.175
 0.188  1.038  0.814  0.775
 0.277  0.464  0.448  0.480
 0.366  1.944  2.025  2.038
 0.455  2.315  2.322  2.295
 0.545  0.927  0.980  1.035
 0.634  1.369  1.301  1.297
 0.723  3.060  2.931  2.945
 0.812  2.715  2.646  2.636
Preparing output for loggraph in a file called
   chebyshev.loggraph

Coefficients from weighted lsq
[5.3695344892652797, -2.9433758679766178, 1.1243063909112809, -0.72523044287233585, 0.31295628703194456]
Coefficients from non-weighted lsq
[5.441673499739399, -2.8921863946867625, 1.3565287494405178, -0.94415558800028798, 1.0845652897062958]

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/immoptibox_ports.py
u+s,u,s: 24.02 23.65 0.37 micro-seconds/tick: 1.360

libtbx.python $CCTBX_DIST/run_tests.py --Quick
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_adp_aniso_restraints.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/math/boost_python/tst_math.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/xray/boost_python/tst_f_model.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/array_family/boost_python/tst_flex.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/uctbx/boost_python/tst_uctbx.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_python/tst_sgtbx.py
u+s,u,s: 12.08 11.62 0.47 micro-seconds/tick: 29.957

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_python/tst_N_fold_rot.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/crystal/tst_ext.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/adptbx/boost_python/tst_adptbx.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/miller/boost_python/tst_miller.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_chemical_elements.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_xray_scattering.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_henke.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_icsd_radii.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_neutron.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_sasaki.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_tiny_pse.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/eltbx/boost_python/tst_wavelengths.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/xray/boost_python/tst_xray.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/maptbx/boost_python/tst_maptbx.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/dmtbx/boost_python/tst_dmtbx.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/translation_search/boost_python/tst_translation_search.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/geometry_restraints/tst_ext.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/include/cctbx/adp_restraints/tst_ext.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_krivy_gruber.py --Quick
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx.py
u+s,u,s: 9.40 9.00 0.40 micro-seconds/tick: 21.568

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_itvb_2001_table_a1427_hall_symbols.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_space_group_type_tidy_cb_op_t.py
P 4 (No. 75)
P 31 1 2 (No. 151)
  cb_op=x-y,-y,-z -> P 31 1 2 (a,b,c+1/6)
  cb_op=-y,x-y,z -> P 31 1 2 (a,b,c+1/6)
  cb_op=-y,-x,-z -> P 31 1 2 (a,b,c+1/3)
  cb_op=y,x,-z -> P 31 1 2 (a,b,c+1/3)
  cb_op=-x+y,-x,z -> P 31 1 2 (a,b,c+1/3)
  cb_op=x-y,x,z -> P 31 1 2 (a,b,c+1/3)
  cb_op=-x+y,y,-z -> P 31 1 2 (a,b,c+1/6)
  cb_op=y,-x+y,z -> P 31 1 2 (a,b,c+1/6)
u+s,u,s: 7.02 6.77 0.25 micro-seconds/tick: 8.741

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_denominators.py P31
P 31
u+s,u,s: 1.07 0.72 0.35 micro-seconds/tick: 12.854
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_subgroups.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_lattice_symmetry.py
bravais type: P 1
bravais type: P 1 2 1
bravais type: C 1 2 1
bravais type: P 2 2 2
bravais type: C 2 2 2
bravais type: F 2 2 2
bravais type: I 2 2 2
bravais type: P 4 2 2
bravais type: I 4 2 2
bravais type: P 6 2 2
bravais type: R 3 2 :H
bravais type: P 4 3 2
bravais type: I 4 3 2
bravais type: F 4 3 2
u+s,u,s: 29.32 29.03 0.28 micro-seconds/tick: 3.536

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_adp_constraints.py P3
P 3
u+s,u,s: 1.70 1.28 0.42 micro-seconds/tick: 11.560

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_site_constraints.py
u+s,u,s: 9.22 8.65 0.57 micro-seconds/tick: 2.517

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_reflection_statistics.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_harker.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_twin_target.py
u+s,u,s: 95.35 94.82 0.53 micro-seconds/tick: 2.519

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/symbol_confidence.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/bravais_types.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_lookup_utils.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal.py I41/acd
I 41/a c d :2
u+s,u,s: 2.08 1.63 0.45 micro-seconds/tick: 12.210

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_direct_space_asu.py I41/acd
I 41/a c d :2
u+s,u,s: 8.93 8.47 0.47 micro-seconds/tick: 1.227

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_pair_asu_table.py
u+s,u,s: 14.00 13.52 0.48 micro-seconds/tick: 3.291

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal_asu_clusters.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_coordination_sequences.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal_close_packing.py R-3mr
time groel_sampling: 1.35 seconds
R -3 m :R
u+s,u,s: 4.97 4.55 0.42 micro-seconds/tick: 1.966
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray.py I41/acd
concatenate inplace: OK
I 41/a c d :2
u+s,u,s: 17.92 17.43 0.48 micro-seconds/tick: 5.516

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller.py P31
P 31
u+s,u,s: 6.63 5.97 0.67 micro-seconds/tick: 9.404
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_reciprocal_space_asu.py P312
P 3 1 2
u+s,u,s: 1.70 1.33 0.37 micro-seconds/tick: 11.833

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_triplet_generator.py P41
P 41
u+s,u,s: 2.05 1.60 0.45 micro-seconds/tick: 18.785

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_emma.py P31
P 31
u+s,u,s: 4.12 3.62 0.50 micro-seconds/tick: 1.616

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_find_centre_of_inversion.py P31
P 31
u+s,u,s: 2.07 1.62 0.45 micro-seconds/tick: 10.387

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_expand_to_p1.py P31
P 31
u+s,u,s: 1.97 1.52 0.45 micro-seconds/tick: 15.752

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_change_basis.py P31
P 31
u+s,u,s: 2.23 1.77 0.47 micro-seconds/tick: 7.896

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_wilson_plot.py P31
P 31
u+s,u,s: 2.28 1.82 0.47 micro-seconds/tick: 13.232

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_target_functors.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_derivatives.py P31
P 31
u+s,u,s: 11.67 11.17 0.50 micro-seconds/tick: 7.145

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_fast_gradients.py P31
P 31
u+s,u,s: 7.43 6.72 0.72 micro-seconds/tick: 42.457
from_scatterers_direct:  4 calls, 0.20 s
from_scatterers_fft:    15 calls, 0.63 s
gradients_direct:       23 calls, 1.58 s
gradients_fft:           2 calls, 0.27 s
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_minimization.py P31
P 31
u+s,u,s: 46.42 45.72 0.70 micro-seconds/tick: 8.305

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/maptbx/tst_real_space_refinement.py
u+s,u,s: 10.62 10.17 0.45 micro-seconds/tick: 12.998

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_maptbx_structure_factors.py P31
P 31
u+s,u,s: 2.15 1.68 0.47 micro-seconds/tick: 10.347

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_merge_equivalents.py P31
P 31
u+s,u,s: 2.03 1.58 0.45 micro-seconds/tick: 10.883
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_fft_map.py P31
P 31
u+s,u,s: 3.13 2.63 0.50 micro-seconds/tick: 2.485

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sampled_model_density.py P31
P 31
u+s,u,s: 5.47 4.88 0.58 micro-seconds/tick: 1.840

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_fast_nv1995.py F222
F 2 2 2
u+s,u,s: 2.43 1.97 0.47 micro-seconds/tick: 10.090

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints_lbfgs.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints_2.py
u+s,u,s: 4.65 4.07 0.58 micro-seconds/tick: 2.132

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/make_cns_input.py P31
P 31
u+s,u,s: 2.00 1.55 0.45 micro-seconds/tick: 18.741

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/tst_cns_epsilon.py P31
CNS not available.

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/tst_cns_hl.py P31
CNS not available.

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/run_shelx.py P31
sh: line 1: shelxl: command not found
SHELX not available.

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_pointgroup_tools.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/sub_lattice_tools.py
u+s,u,s: 1.80 1.43 0.37 micro-seconds/tick: 5.644

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/cosets.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_find_best_cell.py
OK

libtbx.python $CCTBX_DIST/run_examples.py --Quick
/net/coral/scratch1/rwgk/auto_build/build/exe_dev/cctbx.getting_started
unit cell: (11,12,13,90,100,90)
space group: C 1 2 1
symmetry operations: 
  x,y,z
  -x,y,-z
  x+1/2,y+1/2,z
  -x+1/2,y+1/2,-z

/net/coral/scratch1/rwgk/auto_build/build/exe_dev/cctbx.sym_equiv_sites
unit cell: (11,12,13,90,100,90)
space group: C 1 2 1

symmetry operations: 
  x,y,z
  -x,y,-z
  x+1/2,y+1/2,z
  -x+1/2,y+1/2,-z

original_site:(0,0.13,0.51)
special_op: 0,y,1/2
is_special_position: 1
coordinates[0] = (0,0.13,0.5)
coordinates[1] = (0.5,0.63,0.5)

original_site:(0,0.13,0.53)
special_op: x,y,z
is_special_position: 0
coordinates[0] = (0,0.13,0.53)
coordinates[1] = (0,0.13,-0.53)
coordinates[2] = (0.5,0.63,0.53)
coordinates[3] = (0.5,0.63,-0.53)


libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/getting_started.py
Unit cell: (11, 12, 13, 90, 100, 90)
Space group: C 1 2 1 (No. 5)
x,y,z
-x,y,-z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/space_group_matrices.py P31
Space group: P 31 (No. 144)
  [1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0]
  [0.0, -1.0, 0.0, 1.0, -1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.33333333333333331]
  [-1.0, 1.0, 0.0, -1.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.66666666666666663]


libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/analyze_adp.py
Input Ucif: (0.17000000000000001, 0.17000000000000001, 0.19, 0.089999999999999997, 0, 0)
Warning: ADP tensor is incompatible with site symmetry.
Averaged Ucif: (0.16666666666666666, 0.16666666666666666, 0.18999999999999995, 0.083333333333333329, 0.0, 0.0)
Eigenvectors and values:
  v=(0.00000 -0.00000 1.00000)  lambda=0.1900
  v=(0.90954 -0.41561 -0.00000)  lambda=0.1667
  v=(0.41561 0.90954 0.00000)  lambda=0.1667

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/g_exp_i_partial_derivatives.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_exp_i_alpha_derivatives.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_g_exp_i_alpha_derivatives.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_2.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_3.py P31
P 31
u+s,u,s: 22.83 22.35 0.48 micro-seconds/tick: 0.508

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_4.py --tag=internal
P 1
strudat tag: EDI
u+s,u,s: 16.52 16.03 0.48 micro-seconds/tick: 0.521

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/site_derivatives.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/u_star_derivatives.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/sites_derivatives.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/structure_factor_calculus/sites_least_squares_derivatives.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/all_axes.py P31
Space group: P 31 (No. 144)

Rotation type, Axis direction, Intrinsic part, Origin shift
('1', '-', '-', '-')
('3', '[0,0,1]', '(0,0,1/3)', '(0,0,0)')
('3', '[0,0,1]', '(0,0,1/3)', '(1/3,2/3,0)')
('3', '[0,0,1]', '(0,0,1/3)', '(2/3,1/3,0)')
('3', '[0,0,1]', '(0,0,2/3)', '(0,0,0)')
('3', '[0,0,1]', '(0,0,2/3)', '(1/3,2/3,0)')
('3', '[0,0,1]', '(0,0,2/3)', '(2/3,1/3,0)')


libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_phase_o_phrenia.py P2
P 1 2 1
Number of scatterers: 1
At special positions: 0
Unit cell: (7.82191, 10.1685, 13.2972, 90, 109, 90)
Space group: P 1 2 1 (No. 3)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Hg1  Hg     2 ( 0.8444  0.7580  0.4206) 1.00 0.0000 [ - ]
1.01997  0.00000  0.51804  0.00000
0.0579313  0.50000  0.51989  0.00000
0.0458863  0.00000  0.01467  0.00000
0.0423267  0.43849  0.73176  0.30706
0.0417496  0.43522  0.29739  0.31214
0.0285953  0.50000  0.01661  0.50000
0.0275397  0.00000  0.38158  0.50000
0.0236526 -0.00462  0.01598  0.30704
0.0109534  0.50000  0.03812  1.00000
u+s,u,s: 1.95 1.50 0.45 micro-seconds/tick: 18.900

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/map_skewness.py
Number of scatterers: 20
At special positions: 0
Unit cell: (13.5341, 17.5943, 23.0079, 83, 109, 129)
Space group: P 1 (No. 1)

Miller array info: None
Observation type: None
Type of data: complex_double, size=312
Type of sigmas: None
Number of Miller indices: 312
Anomalous flag: False
Unit cell: (13.5341, 17.5943, 23.0079, 83, 109, 129)
Space group: P 1 (No. 1)

fudge factor, phase difference, map skewness: 0.00,  0.00, 2.649
fudge factor, phase difference, map skewness: 0.10,  9.47, 2.503
fudge factor, phase difference, map skewness: 0.20, 18.51, 2.158
fudge factor, phase difference, map skewness: 0.30, 26.48, 1.71
fudge factor, phase difference, map skewness: 0.40, 36.61, 1.041
fudge factor, phase difference, map skewness: 0.50, 43.81, 0.7098
fudge factor, phase difference, map skewness: 0.60, 52.56, 0.2989
fudge factor, phase difference, map skewness: 0.70, 62.43, 0.09379
fudge factor, phase difference, map skewness: 0.80, 69.60, 0.08397
fudge factor, phase difference, map skewness: 0.90, 82.95, -0.0431
fudge factor, phase difference, map skewness: 1.00, 95.35, 0.04487

Number of scatterers: 20
At special positions: 0
Unit cell: (19.71, 25.623, 33.5069, 90, 109, 90)
Space group: C 1 2 1 (No. 5)

Miller array info: None
Observation type: None
Type of data: complex_double, size=338
Type of sigmas: None
Number of Miller indices: 338
Anomalous flag: False
Unit cell: (19.71, 25.623, 33.5069, 90, 109, 90)
Space group: C 1 2 1 (No. 5)

fudge factor, phase difference, map skewness: 0.00,  0.00, 2.839
fudge factor, phase difference, map skewness: 0.10,  7.70, 2.715
fudge factor, phase difference, map skewness: 0.20, 17.59, 2.268
fudge factor, phase difference, map skewness: 0.30, 25.46, 1.888
fudge factor, phase difference, map skewness: 0.40, 37.52, 1.085
fudge factor, phase difference, map skewness: 0.50, 43.53, 1.036
fudge factor, phase difference, map skewness: 0.60, 52.63, 0.3171
fudge factor, phase difference, map skewness: 0.70, 63.98, 0.09195
fudge factor, phase difference, map skewness: 0.80, 73.85, 0.09011
fudge factor, phase difference, map skewness: 0.90, 79.02, -0.01038
fudge factor, phase difference, map skewness: 1.00, 89.35, -0.1052

Number of scatterers: 20
At special positions: 0
Unit cell: (19.3453, 25.1489, 32.887, 90, 90, 90)
Space group: P 21 21 21 (No. 19)

Miller array info: None
Observation type: None
Type of data: complex_double, size=390
Type of sigmas: None
Number of Miller indices: 390
Anomalous flag: False
Unit cell: (19.3453, 25.1489, 32.887, 90, 90, 90)
Space group: P 21 21 21 (No. 19)

fudge factor, phase difference, map skewness: 0.00,  0.00, 2.495
fudge factor, phase difference, map skewness: 0.10,  7.81, 2.318
fudge factor, phase difference, map skewness: 0.20, 19.28, 1.727
fudge factor, phase difference, map skewness: 0.30, 27.13, 1.34
fudge factor, phase difference, map skewness: 0.40, 34.94, 0.8913
fudge factor, phase difference, map skewness: 0.50, 45.39, 0.5913
fudge factor, phase difference, map skewness: 0.60, 56.67, 0.1322
fudge factor, phase difference, map skewness: 0.70, 57.98, 0.09001
fudge factor, phase difference, map skewness: 0.80, 70.26, 0.1209
fudge factor, phase difference, map skewness: 0.90, 81.99, -0.01677
fudge factor, phase difference, map skewness: 1.00, 89.24, 0.02499

Number of scatterers: 20
At special positions: 1
Unit cell: (36.5694, 36.5694, 62.168, 90, 90, 120)
Space group: R 3 2 :H (No. 155)

Miller array info: None
Observation type: None
Type of data: complex_double, size=371
Type of sigmas: None
Number of Miller indices: 371
Anomalous flag: False
Unit cell: (36.5694, 36.5694, 62.168, 90, 90, 120)
Space group: R 3 2 :H (No. 155)

fudge factor, phase difference, map skewness: 0.00,  0.00, 2.634
fudge factor, phase difference, map skewness: 0.10, 10.68, 2.245
fudge factor, phase difference, map skewness: 0.20, 14.12, 2.206
fudge factor, phase difference, map skewness: 0.30, 27.10, 1.44
fudge factor, phase difference, map skewness: 0.40, 34.39, 0.9973
fudge factor, phase difference, map skewness: 0.50, 48.76, 0.5052
fudge factor, phase difference, map skewness: 0.60, 51.14, 0.2198
fudge factor, phase difference, map skewness: 0.70, 57.86, 0.07962
fudge factor, phase difference, map skewness: 0.80, 70.29, -0.1442
fudge factor, phase difference, map skewness: 0.90, 83.72, -0.0139
fudge factor, phase difference, map skewness: 1.00, 86.79, -0.01159

Number of scatterers: 20
At special positions: 2
Unit cell: (72.6848, 72.6848, 72.6848, 90, 90, 90)
Space group: F 4 3 2 (No. 209)

Miller array info: None
Observation type: None
Type of data: complex_double, size=434
Type of sigmas: None
Number of Miller indices: 434
Anomalous flag: False
Unit cell: (72.6848, 72.6848, 72.6848, 90, 90, 90)
Space group: F 4 3 2 (No. 209)

fudge factor, phase difference, map skewness: 0.00,  0.00, 3.139
fudge factor, phase difference, map skewness: 0.10,  7.61, 2.694
fudge factor, phase difference, map skewness: 0.20, 18.71, 1.966
fudge factor, phase difference, map skewness: 0.30, 29.53, 1.298
fudge factor, phase difference, map skewness: 0.40, 35.33, 1.241
fudge factor, phase difference, map skewness: 0.50, 48.37, 0.6402
fudge factor, phase difference, map skewness: 0.60, 61.04, 0.2343
fudge factor, phase difference, map skewness: 0.70, 64.66, 0.06131
fudge factor, phase difference, map skewness: 0.80, 68.69, -0.04911
fudge factor, phase difference, map skewness: 0.90, 80.11, 0.08779
fudge factor, phase difference, map skewness: 1.00, 90.93, 0.01387


libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/site_symmetry_table.py
0,0,0
1/2,1/2,1/2
x,y,z
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/site_symmetry_constraints.py
Unit cell: (12, 12, 15, 90, 90, 120)
Space group: P 6 (No. 168)
special position operator: 1/3,2/3,z
exact location of special position: (0.33333333333333331, 0.66666666666666663, 0.0)
n_indep: 1
site_shifted: (0.33333333333333331, 0.66666666666666663, 0.10000000000000001)
independent_gradients: (0.02,)
independent_curvatures: (6.0,)
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/adp_symmetry_constraints.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/unit_cell_refinement.py
( 0,  1,  1)   8.81 -  12.52 =  -3.71
( 0,  0,  2)  12.23 -  17.74 =  -5.51
( 0,  2,  0)  12.71 -  17.74 =  -5.03
( 1,  1,  0)  12.97 -  12.52 =   0.45
( 0,  1,  2)  13.79 -  19.85 =  -6.06
( 0,  2,  1)  14.11 -  19.85 =  -5.74
( 1,  1,  1)  14.35 -  15.35 =  -1.00
( 1,  0,  2)  16.68 -  19.85 =  -3.17
( 1,  2,  0)  17.03 -  19.85 =  -2.82
( 0,  2,  2)  17.67 -  25.19 =  -7.52
( 1,  1,  2)  17.86 -  21.77 =  -3.91
( 0,  1,  3)  19.47 -  28.22 =  -8.75
( 1,  2,  2)  21.03 -  26.74 =  -5.71
( 1,  3,  0)  22.26 -  28.22 =  -5.96
( 0,  2,  3)  22.41 -  32.28 =  -9.87
( 1,  1,  3)  22.56 -  29.63 =  -7.07
( 2,  0,  0)  22.72 -  17.74 =   4.98
( 1,  3,  1)  23.10 -  29.63 =  -6.53
( 2,  1,  1)  24.40 -  21.77 =   2.63
( 0,  0,  4)  24.60 -  35.92 = -11.32
( 1,  2,  3)  25.17 -  33.53 =  -8.36
( 0,  1,  4)  25.43 -  37.07 = -11.64
( 2,  0,  2)  25.87 -  25.19 =   0.68
( 2,  2,  0)  26.11 -  25.19 =   0.92
( 0,  4,  1)  26.32 -  37.07 = -10.75
( 2,  1,  2)  26.66 -  26.74 =  -0.08
( 2,  2,  1)  26.84 -  26.74 =   0.10
( 1,  0,  4)  27.15 -  37.07 =  -9.92
( 0,  2,  4)  27.78 -  40.33 = -12.55
( 1,  1,  4)  27.90 -  38.18 = -10.28
( 0,  4,  2)  28.44 -  40.33 = -11.89
( 1,  4,  1)  28.72 -  38.18 =  -9.46
( 2,  2,  2)  28.92 -  30.98 =  -2.06
( 1,  3,  3)  29.02 -  39.27 = -10.25
( 2,  1,  3)  30.08 -  33.53 =  -3.45
( 2,  3,  1)  30.49 -  33.53 =  -3.04
( 1,  4,  2)  30.69 -  41.38 = -10.69
( 0,  3,  4)  31.34 -  45.34 = -14.00
( 0,  1,  5)  31.56 -  46.29 = -14.73
( 2,  2,  3)  32.12 -  37.07 =  -4.95

functional:      2321.58 gradient norm:      1207.44
functional:      1351.63 gradient norm:      763.055
LBFGS step
functional:      460.578 gradient norm:      305.314
LBFGS step
functional:      193.168 gradient norm:      143.672
LBFGS step
functional:      47.9382 gradient norm:      71.6896
LBFGS step
functional:      19.9431 gradient norm:      89.0333
functional:      5.22162 gradient norm:      23.2996
LBFGS step
functional:     0.773471 gradient norm:      15.0906
LBFGS step
functional:    0.0424125 gradient norm:     0.859899
LBFGS step
functional:    0.0347316 gradient norm:     0.305121
LBFGS step
functional:    0.0335577 gradient norm:     0.152589
LBFGS step
functional:    0.0328786 gradient norm:     0.127443
LBFGS step
functional:    0.0318193 gradient norm:     0.219987
LBFGS step
functional:    0.0289939 gradient norm:     0.427834
LBFGS step
functional:    0.0231493 gradient norm:     0.637841
LBFGS step
functional:    0.0265728 gradient norm:      2.44425
functional:    0.0197091 gradient norm:      1.24135
LBFGS step
functional:    0.0103005 gradient norm:     0.846735
LBFGS step
functional:   0.00286258 gradient norm:      0.33518
LBFGS step
functional:   0.00135783 gradient norm:     0.074807
LBFGS step
functional:   0.00126888 gradient norm:    0.0240333
LBFGS step
functional:   0.00125005 gradient norm:    0.0241467
LBFGS step
functional:   0.00115246 gradient norm:    0.0586706
LBFGS step
functional:  0.000998979 gradient norm:     0.066586
LBFGS step
functional:   0.00289856 gradient norm:     0.873263
functional:  0.000926905 gradient norm:     0.164675
LBFGS step
functional:  0.000721104 gradient norm:      0.10673
LBFGS step
functional:  0.000496383 gradient norm:    0.0156638
LBFGS step
functional:  0.000436098 gradient norm:    0.0187088
LBFGS step
functional:  0.000405012 gradient norm:    0.0141627
LBFGS step
functional:  0.000437225 gradient norm:    0.0606777
functional:   0.00040312 gradient norm:    0.0132962
LBFGS step
functional:  0.000400413 gradient norm:   0.00486466
LBFGS step
functional:  0.000400027 gradient norm:   0.00909827
LBFGS step
functional:  0.000399624 gradient norm:   0.00699384
LBFGS step
functional:  0.000398288 gradient norm:   0.00462512
LBFGS step
functional:  0.000395684 gradient norm:   0.00493163
LBFGS step
functional:  0.000391549 gradient norm:   0.00839464
LBFGS step
functional:  0.000397074 gradient norm:    0.0313135
functional:  0.000389326 gradient norm:   0.00955132
LBFGS step
functional:  0.000387578 gradient norm:    0.0299205
LBFGS step
functional:  0.000384514 gradient norm:   0.00250495
LBFGS step
functional:  0.000384214 gradient norm:   0.00179273
LBFGS step
functional:  0.000384067 gradient norm:     0.001681
LBFGS step
functional:  0.000383912 gradient norm:   0.00139496
LBFGS step

( 0,  1,  1)   8.81 -   8.81 =   0.00
( 0,  0,  2)  12.23 -  12.23 =   0.00
( 0,  2,  0)  12.71 -  12.71 =   0.00
( 1,  1,  0)  12.97 -  12.97 =   0.00
( 0,  1,  2)  13.79 -  13.79 =   0.00
( 0,  2,  1)  14.11 -  14.11 =  -0.00
( 1,  1,  1)  14.35 -  14.34 =   0.01
( 1,  0,  2)  16.68 -  16.68 =   0.00
( 1,  2,  0)  17.03 -  17.04 =  -0.01
( 0,  2,  2)  17.67 -  17.67 =  -0.00
( 1,  1,  2)  17.86 -  17.86 =   0.00
( 0,  1,  3)  19.47 -  19.47 =   0.00
( 1,  2,  2)  21.03 -  21.02 =   0.01
( 1,  3,  0)  22.26 -  22.26 =   0.00
( 0,  2,  3)  22.41 -  22.41 =  -0.00
( 1,  1,  3)  22.56 -  22.56 =  -0.00
( 2,  0,  0)  22.72 -  22.71 =   0.01
( 1,  3,  1)  23.10 -  23.10 =   0.00
( 2,  1,  1)  24.40 -  24.40 =  -0.00
( 0,  0,  4)  24.60 -  24.60 =  -0.00
( 1,  2,  3)  25.17 -  25.17 =   0.00
( 0,  1,  4)  25.43 -  25.43 =   0.00
( 2,  0,  2)  25.87 -  25.87 =  -0.00
( 2,  2,  0)  26.11 -  26.11 =   0.00
( 0,  4,  1)  26.32 -  26.32 =  -0.00
( 2,  1,  2)  26.66 -  26.66 =  -0.00
( 2,  2,  1)  26.84 -  26.84 =   0.00
( 1,  0,  4)  27.15 -  27.14 =   0.01
( 0,  2,  4)  27.78 -  27.78 =  -0.00
( 1,  1,  4)  27.90 -  27.90 =  -0.00
( 0,  4,  2)  28.44 -  28.44 =  -0.00
( 1,  4,  1)  28.72 -  28.72 =  -0.00
( 2,  2,  2)  28.92 -  28.92 =  -0.00
( 1,  3,  3)  29.02 -  29.02 =   0.00
( 2,  1,  3)  30.08 -  30.08 =  -0.00
( 2,  3,  1)  30.49 -  30.49 =  -0.00
( 1,  4,  2)  30.69 -  30.69 =   0.00
( 0,  3,  4)  31.34 -  31.34 =   0.00
( 0,  1,  5)  31.56 -  31.56 =  -0.00
( 2,  2,  3)  32.12 -  32.12 =   0.00

(7.82934, 13.9295, 14.4747, 89.9925, 89.9881, 89.9857)

u+s,u,s: 0.68 0.45 0.23 micro-seconds/tick: 15.671

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/miller_common_sets.py
asu a: (0, 1, 2)
asu a: (1, 2, 3)
asu a: (2, 3, 4)
asu a: (3, 4, 5)
asu a: (4, 5, 6)

asu b: (5, 6, 7)
asu b: (0, 1, 2)
asu b: (3, 4, 5)
asu b: (1, 2, 3)
asu b: (4, 5, 6)

common a: (0, 1, 2)
common a: (3, 4, 5)
common a: (1, 2, 3)
common a: (4, 5, 6)

common b: (0, 1, 2)
common b: (3, 4, 5)
common b: (1, 2, 3)
common b: (4, 5, 6)

lone a: (2, 3, 4)

lone b: (5, 6, 7)

asu a: (0, 1, 2) 0.219303858354
asu a: (1, 2, 3) 0.778915831523
asu a: (2, 3, 4) 0.508356891714
asu a: (3, 4, 5) 0.28695600136
asu a: (4, 5, 6) 0.0179399042539

asu b: (5, 6, 7) 0.363291877954
asu b: (0, 1, 2) 0.457239616905
asu b: (3, 4, 5) 0.432315374518
asu b: (1, 2, 3) 0.147730528128
asu b: (4, 5, 6) 0.228381824994

common a: (0, 1, 2) 0.219303858354
common a: (3, 4, 5) 0.28695600136
common a: (1, 2, 3) 0.778915831523
common a: (4, 5, 6) 0.0179399042539

common b: (0, 1, 2) 0.457239616905
common b: (3, 4, 5) 0.432315374518
common b: (1, 2, 3) 0.147730528128
common b: (4, 5, 6) 0.228381824994

lone a: (2, 3, 4) 0.508356891714

lone b: (5, 6, 7) 0.363291877954

OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/change_hand_p31.py

This example shows that a change of hand ("flipping coordinates") involves
changing the space group if the space group is enantimorphic.
Note that the interatomic distances do not change if the space group
symmetry is transformed correctly, but do change if the original space
group symmetry is simply retained.

==================
Original structure
==================
Number of scatterers: 3
At special positions: 0
Unit cell: (5, 5, 6, 90, 90, 120)
Space group: P 31 (No. 144)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Se1  Se     3 ( 0.7624  0.5887  0.3937) 1.00 0.0000 [ - ]
Se2  Se     3 ( 0.2813  0.9896  0.9449) 1.00 0.0000 [ - ]
Se3  Se     3 ( 0.4853  0.8980  0.4707) 1.00 0.0000 [ - ]
Interatomic distances:
Se1  pair count:   3       <<  0.7624,  0.5887,  0.3937>>
  Se2:   1.5428             (  0.7083,  0.7187,  0.6116)
  Se3:   2.2165             (  0.4127,  0.5147,  0.1374)
  Se2:   2.4626             (  1.0104,  0.2917,  0.2782)
Se2  pair count:   3       <<  0.2813,  0.9896,  0.9449>>
  Se1:   1.5428             (  0.4113,  1.1737,  0.7270)
  Se3:   1.9393             (  0.1020,  0.5873,  0.8040)
  Se1:   2.4626             (  0.8263,  1.2376,  1.0604)
Se3  pair count:   2       <<  0.4853,  0.8980,  0.4707>>
  Se2:   1.9393             (  0.7083,  0.7187,  0.6116)
  Se1:   2.2165             (  0.4113,  1.1737,  0.7270)


=====================================================
Other hand with sites flipped and space group changed
=====================================================
Number of scatterers: 3
At special positions: 0
Unit cell: (5, 5, 6, 90, 90, 120)
Space group: P 32 (No. 145)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Se1  Se     3 (-0.7624 -0.5887 -0.3937) 1.00 0.0000 [ - ]
Se2  Se     3 (-0.2813 -0.9896 -0.9449) 1.00 0.0000 [ - ]
Se3  Se     3 (-0.4853 -0.8980 -0.4707) 1.00 0.0000 [ - ]
Interatomic distances:
Se1  pair count:   3       << -0.7624, -0.5887, -0.3937>>
  Se2:   1.5428             ( -0.7083, -0.7187, -0.6116)
  Se3:   2.2165             ( -0.4127, -0.5147, -0.1374)
  Se2:   2.4626             ( -1.0104, -0.2917, -0.2782)
Se2  pair count:   3       << -0.2813, -0.9896, -0.9449>>
  Se1:   1.5428             ( -0.4113, -1.1737, -0.7270)
  Se3:   1.9393             ( -0.1020, -0.5873, -0.8040)
  Se1:   2.4626             ( -0.8263, -1.2376, -1.0604)
Se3  pair count:   2       << -0.4853, -0.8980, -0.4707>>
  Se2:   1.9393             ( -0.7083, -0.7187, -0.6116)
  Se1:   2.2165             ( -0.4113, -1.1737, -0.7270)

==================================
Other hand with sites flipped only
==================================
Number of scatterers: 3
At special positions: 0
Unit cell: (5, 5, 6, 90, 90, 120)
Space group: P 31 (No. 144)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Se1  Se     3 (-0.7624 -0.5887 -0.3937) 1.00 0.0000 [ - ]
Se2  Se     3 (-0.2813 -0.9896 -0.9449) 1.00 0.0000 [ - ]
Se3  Se     3 (-0.4853 -0.8980 -0.4707) 1.00 0.0000 [ - ]
Interatomic distances:
Se1  pair count:   2       << -0.7624, -0.5887, -0.3937>>
  Se2:   1.0731             ( -0.7083, -0.7187, -0.2782)
  Se3:   2.2936             ( -1.1020, -0.5873, -0.1374)
Se2  pair count:   2       << -0.2813, -0.9896, -0.9449>>
  Se1:   1.0731             ( -0.4113, -1.1737, -1.0604)
  Se3:   2.0929             ( -0.1020, -0.5873, -1.1374)
Se3  pair count:   2       << -0.4853, -0.8980, -0.4707>>
  Se2:   2.0929             ( -0.7083, -0.7187, -0.2782)
  Se1:   2.2936             ( -0.8263, -1.2376, -0.7270)


libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/steve_collins.py
x,y,z
{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{0, 0, 0}}
-y+1/4,x+3/4,z+1/4
{{0, -1, 0}, {1, 0, 0}, {0, 0, 1}} {{1/4, 3/4, 1/4}}
y+1/4,-x+1/4,z+3/4
{{0, 1, 0}, {-1, 0, 0}, {0, 0, 1}} {{1/4, 1/4, 3/4}}
x,-y,-z
{{1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{0, 0, 0}}
-x,y+1/2,-z
{{-1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{0, 1/2, 0}}
-x,-y+1/2,z
{{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{0, 1/2, 0}}
y+1/4,x+3/4,-z+1/4
{{0, 1, 0}, {1, 0, 0}, {0, 0, -1}} {{1/4, 3/4, 1/4}}
-y+1/4,-x+1/4,-z+3/4
{{0, -1, 0}, {-1, 0, 0}, {0, 0, -1}} {{1/4, 1/4, 3/4}}
-x,-y,-z
{{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{0, 0, 0}}
y-1/4,-x-3/4,-z-1/4
{{0, 1, 0}, {-1, 0, 0}, {0, 0, -1}} {{-1/4, -3/4, -1/4}}
-y-1/4,x-1/4,-z-3/4
{{0, -1, 0}, {1, 0, 0}, {0, 0, -1}} {{-1/4, -1/4, -3/4}}
-x,y,z
{{-1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{0, 0, 0}}
x,-y-1/2,z
{{1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{0, -1/2, 0}}
x,y-1/2,-z
{{1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{0, -1/2, 0}}
-y-1/4,-x-3/4,z-1/4
{{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}} {{-1/4, -3/4, -1/4}}
y-1/4,x-1/4,z-3/4
{{0, 1, 0}, {1, 0, 0}, {0, 0, 1}} {{-1/4, -1/4, -3/4}}
x+1/2,y+1/2,z+1/2
{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{1/2, 1/2, 1/2}}
-y+3/4,x+5/4,z+3/4
{{0, -1, 0}, {1, 0, 0}, {0, 0, 1}} {{3/4, 5/4, 3/4}}
y+3/4,-x+3/4,z+5/4
{{0, 1, 0}, {-1, 0, 0}, {0, 0, 1}} {{3/4, 3/4, 5/4}}
x+1/2,-y+1/2,-z+1/2
{{1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{1/2, 1/2, 1/2}}
-x+1/2,y+1,-z+1/2
{{-1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{1/2, 1, 1/2}}
-x+1/2,-y+1,z+1/2
{{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{1/2, 1, 1/2}}
y+3/4,x+5/4,-z+3/4
{{0, 1, 0}, {1, 0, 0}, {0, 0, -1}} {{3/4, 5/4, 3/4}}
-y+3/4,-x+3/4,-z+5/4
{{0, -1, 0}, {-1, 0, 0}, {0, 0, -1}} {{3/4, 3/4, 5/4}}
-x+1/2,-y+1/2,-z+1/2
{{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}} {{1/2, 1/2, 1/2}}
y+1/4,-x-1/4,-z+1/4
{{0, 1, 0}, {-1, 0, 0}, {0, 0, -1}} {{1/4, -1/4, 1/4}}
-y+1/4,x+1/4,-z-1/4
{{0, -1, 0}, {1, 0, 0}, {0, 0, -1}} {{1/4, 1/4, -1/4}}
-x+1/2,y+1/2,z+1/2
{{-1, 0, 0}, {0, 1, 0}, {0, 0, 1}} {{1/2, 1/2, 1/2}}
x+1/2,-y,z+1/2
{{1, 0, 0}, {0, -1, 0}, {0, 0, 1}} {{1/2, 0, 1/2}}
x+1/2,y,-z+1/2
{{1, 0, 0}, {0, 1, 0}, {0, 0, -1}} {{1/2, 0, 1/2}}
-y+1/4,-x-1/4,z+1/4
{{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}} {{1/4, -1/4, 1/4}}
y+1/4,x+1/4,z-1/4
{{0, 1, 0}, {1, 0, 0}, {0, 0, 1}} {{1/4, 1/4, -1/4}}

Space group: P 4/m m m (No. 123)

(0, 0, 1) True
(0, 0, 2) True
(0, 0, 3) True
(1, 0, 0) True
(1, 0, 1) False
(1, 0, 2) True
(1, 1, 0) True
(1, 1, 1) True
(1, 1, 2) False
(2, 0, 0) False
(2, 0, 1) True
(2, 1, 0) True
(2, 1, 1) False

Space group: P 4/m m m (No. 123)
x,y,z
-y,x,z
y,-x,z
x,-y,-z
-x,y,-z
-x,-y,z
y,x,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
-y,x,-z
-x,y,z
x,-y,z
x,y,-z
-y,-x,z
y,x,z

special position operator: 0,1/2,0
distance to original site: 0.2
point group of the special position:
x,y,z
x,-y+1,-z
-x,-y+1,-z
-x,y,z

0 13.9976000786
0.01 13.9735949492
0.02 13.902379971
0.5 6.24008847468

0.5 0.0307999998331 0.034200001508
0.8 0.0900999978185 0.0899000018835
0.9 0.111299999058 0.114200003445

0.5 0.0416212081909 0.0341104492545
0.8 0.100048065186 0.0897070690989
0.9 0.12097454071 0.113592810929

OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/cr2o3_primitive_cell.py
Number of scatterers: 2
At special positions: 2
Unit cell: (4.96195, 4.96195, 13.5974, 90, 90, 120)
Space group: R -3 c :H (No. 167)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1  Cr    12 ( 0.0000  0.0000  0.3476) 1.00 0.0000 [ - ]
O1   O     18 ( 0.3058  0.0000  0.2500) 1.00 0.0000 [ - ]

Cr1  pair count:   6       <<  0.0000,  0.0000,  0.3476>>
  O1:    1.9654             (  0.0275, -0.3333,  0.4167)
  O1:    1.9654 sym. equiv. (  0.3333,  0.3608,  0.4167)
  O1:    1.9654 sym. equiv. ( -0.3608, -0.0275,  0.4167)
  O1:    2.0157             (  0.3058,  0.0000,  0.2500)
  O1:    2.0157 sym. equiv. (  0.0000,  0.3058,  0.2500)
  O1:    2.0157 sym. equiv. ( -0.3058, -0.3058,  0.2500)
O1   pair count:   4       <<  0.3058,  0.0000,  0.2500>>
  Cr1:   1.9654             (  0.3333, -0.3333,  0.3191)
  Cr1:   1.9654 sym. equiv. (  0.6667,  0.3333,  0.1809)
  Cr1:   2.0157             (  0.0000,  0.0000,  0.3476)
  Cr1:   2.0157 sym. equiv. (  0.0000,  0.0000,  0.1524)

Number of scatterers: 2
At special positions: 2
Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232)
Space group: R -3 c :R (No. 167)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1  Cr     4 ( 0.3476  0.3476  0.3476) 1.00 0.0000 [ - ]
O1   O      6 ( 0.5558 -0.0558  0.2500) 1.00 0.0000 [ - ]

Number of scatterers: 10
At special positions: 0
Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232)
Space group: P 1 (No. 1)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1  Cr     1 ( 0.3476  0.3476  0.3476) 1.00 0.0000 [ - ]
Cr1  Cr     1 ( 0.1524  0.1524  0.1524) 1.00 0.0000 [ - ]
Cr1  Cr     1 (-0.3476 -0.3476 -0.3476) 1.00 0.0000 [ - ]
Cr1  Cr     1 (-0.1524 -0.1524 -0.1524) 1.00 0.0000 [ - ]
O1   O      1 ( 0.5558 -0.0558  0.2500) 1.00 0.0000 [ - ]
O1   O      1 ( 0.2500  0.5558 -0.0558) 1.00 0.0000 [ - ]
O1   O      1 (-0.0558  0.2500  0.5558) 1.00 0.0000 [ - ]
O1   O      1 (-0.5558  0.0558 -0.2500) 1.00 0.0000 [ - ]
O1   O      1 (-0.2500 -0.5558  0.0558) 1.00 0.0000 [ - ]
O1   O      1 ( 0.0558 -0.2500 -0.5558) 1.00 0.0000 [ - ]

OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/cr2o3_consistency_checks.py
Number of scatterers: 2
At special positions: 2
Unit cell: (4.96195, 4.96195, 13.5974, 90, 90, 120)
Space group: R -3 c :H (No. 167)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1  Cr    12 ( 0.0000  0.0000  0.3476) 1.00 0.0000 [ - ]
O1   O     18 ( 0.3058  0.0000  0.2500) 1.00 0.0000 [ - ]

Cr1  pair count:   6       <<  0.0000,  0.0000,  0.3476>>
  O1:    1.9654             (  0.0275, -0.3333,  0.4167)
  O1:    1.9654 sym. equiv. (  0.3333,  0.3608,  0.4167)
  O1:    1.9654 sym. equiv. ( -0.3608, -0.0275,  0.4167)
  O1:    2.0157             (  0.3058,  0.0000,  0.2500)
  O1:    2.0157 sym. equiv. (  0.0000,  0.3058,  0.2500)
  O1:    2.0157 sym. equiv. ( -0.3058, -0.3058,  0.2500)
O1   pair count:   4       <<  0.3058,  0.0000,  0.2500>>
  Cr1:   1.9654             (  0.3333, -0.3333,  0.3191)
  Cr1:   1.9654 sym. equiv. (  0.6667,  0.3333,  0.1809)
  Cr1:   2.0157             (  0.0000,  0.0000,  0.3476)
  Cr1:   2.0157 sym. equiv. (  0.0000,  0.0000,  0.1524)

Number of scatterers: 2
At special positions: 2
Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232)
Space group: R -3 c :R (No. 167)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1  Cr     4 ( 0.3476  0.3476  0.3476) 1.00 0.0000 [ - ]
O1   O      6 ( 0.5558 -0.0558  0.2500) 1.00 0.0000 [ - ]

Number of scatterers: 10
At special positions: 0
Unit cell: (5.36192, 5.36192, 5.36192, 55.1232, 55.1232, 55.1232)
Space group: P 1 (No. 1)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Cr1  Cr     1 ( 0.3476  0.3476  0.3476) 1.00 0.0000 [ - ]
Cr1  Cr     1 ( 0.1524  0.1524  0.1524) 1.00 0.0000 [ - ]
Cr1  Cr     1 (-0.3476 -0.3476 -0.3476) 1.00 0.0000 [ - ]
Cr1  Cr     1 (-0.1524 -0.1524 -0.1524) 1.00 0.0000 [ - ]
O1   O      1 ( 0.5558 -0.0558  0.2500) 1.00 0.0000 [ - ]
O1   O      1 ( 0.2500  0.5558 -0.0558) 1.00 0.0000 [ - ]
O1   O      1 (-0.0558  0.2500  0.5558) 1.00 0.0000 [ - ]
O1   O      1 (-0.5558  0.0558 -0.2500) 1.00 0.0000 [ - ]
O1   O      1 (-0.2500 -0.5558  0.0558) 1.00 0.0000 [ - ]
O1   O      1 ( 0.0558 -0.2500 -0.5558) 1.00 0.0000 [ - ]

Cr1  pair count:   6       <<  0.3476,  0.3476,  0.3476>>
  O1:    1.9654             (  0.4442,  0.0558,  0.7500)
  O1:    1.9654             (  0.7500,  0.4442,  0.0558)
  O1:    1.9654             (  0.0558,  0.7500,  0.4442)
  O1:    2.0157             (  0.2500,  0.5558, -0.0558)
  O1:    2.0157             ( -0.0558,  0.2500,  0.5558)
  O1:    2.0157             (  0.5558, -0.0558,  0.2500)
Cr1  pair count:   6       <<  0.1524,  0.1524,  0.1524>>
  O1:    1.9654             (  0.0558, -0.2500,  0.4442)
  O1:    1.9654             (  0.4442,  0.0558, -0.2500)
  O1:    1.9654             ( -0.2500,  0.4442,  0.0558)
  O1:    2.0157             (  0.2500,  0.5558, -0.0558)
  O1:    2.0157             ( -0.0558,  0.2500,  0.5558)
  O1:    2.0157             (  0.5558, -0.0558,  0.2500)
Cr1  pair count:   6       << -0.3476, -0.3476, -0.3476>>
  O1:    1.9654             ( -0.4442, -0.0558, -0.7500)
  O1:    1.9654             ( -0.7500, -0.4442, -0.0558)
  O1:    1.9654             ( -0.0558, -0.7500, -0.4442)
  O1:    2.0157             ( -0.2500, -0.5558,  0.0558)
  O1:    2.0157             (  0.0558, -0.2500, -0.5558)
  O1:    2.0157             ( -0.5558,  0.0558, -0.2500)
Cr1  pair count:   6       << -0.1524, -0.1524, -0.1524>>
  O1:    1.9654             ( -0.0558,  0.2500, -0.4442)
  O1:    1.9654             ( -0.4442, -0.0558,  0.2500)
  O1:    1.9654             (  0.2500, -0.4442, -0.0558)
  O1:    2.0157             ( -0.2500, -0.5558,  0.0558)
  O1:    2.0157             (  0.0558, -0.2500, -0.5558)
  O1:    2.0157             ( -0.5558,  0.0558, -0.2500)
O1   pair count:   4       <<  0.5558, -0.0558,  0.2500>>
  Cr1:   1.9654             (  0.6524, -0.3476,  0.6524)
  Cr1:   1.9654             (  0.8476, -0.1524, -0.1524)
  Cr1:   2.0157             (  0.3476,  0.3476,  0.3476)
  Cr1:   2.0157             (  0.1524,  0.1524,  0.1524)
O1   pair count:   4       <<  0.2500,  0.5558, -0.0558>>
  Cr1:   1.9654             (  0.6524,  0.6524, -0.3476)
  Cr1:   1.9654             ( -0.1524,  0.8476, -0.1524)
  Cr1:   2.0157             (  0.3476,  0.3476,  0.3476)
  Cr1:   2.0157             (  0.1524,  0.1524,  0.1524)
O1   pair count:   4       << -0.0558,  0.2500,  0.5558>>
  Cr1:   1.9654             ( -0.1524, -0.1524,  0.8476)
  Cr1:   1.9654             ( -0.3476,  0.6524,  0.6524)
  Cr1:   2.0157             (  0.3476,  0.3476,  0.3476)
  Cr1:   2.0157             (  0.1524,  0.1524,  0.1524)
O1   pair count:   4       << -0.5558,  0.0558, -0.2500>>
  Cr1:   1.9654             ( -0.6524,  0.3476, -0.6524)
  Cr1:   1.9654             ( -0.8476,  0.1524,  0.1524)
  Cr1:   2.0157             ( -0.3476, -0.3476, -0.3476)
  Cr1:   2.0157             ( -0.1524, -0.1524, -0.1524)
O1   pair count:   4       << -0.2500, -0.5558,  0.0558>>
  Cr1:   1.9654             ( -0.6524, -0.6524,  0.3476)
  Cr1:   1.9654             (  0.1524, -0.8476,  0.1524)
  Cr1:   2.0157             ( -0.3476, -0.3476, -0.3476)
  Cr1:   2.0157             ( -0.1524, -0.1524, -0.1524)
O1   pair count:   4       <<  0.0558, -0.2500, -0.5558>>
  Cr1:   1.9654             (  0.1524,  0.1524, -0.8476)
  Cr1:   1.9654             (  0.3476, -0.6524, -0.6524)
  Cr1:   2.0157             ( -0.3476, -0.3476, -0.3476)
  Cr1:   2.0157             ( -0.1524, -0.1524, -0.1524)

Coordination sequences for ICSD structure
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
TD10: 1345.00

Coordination sequences for P1 structure
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
Cr1 [1, 6, 13, 39, 46, 105, 101, 204, 178, 336, 277]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
O1 [1, 4, 16, 26, 66, 70, 150, 136, 264, 224, 414]
TD10: 1345.00

(2, 2, 2) 86.0508424883 86.0508424883
(4, 4, 4) 113.047557719 113.047557719
(3, 2, 3) 40.4154044721 40.4154044721
(3, 3, 2) 40.4154044721 40.4154044721
(2, 3, 3) 40.4154044721 40.4154044721
(1, 0, 1) 95.4889181855 95.4889181855
(1, 1, 0) 95.4889181855 95.4889181855
(0, 1, 1) 95.4889181855 95.4889181855
(2, 1, 1) 162.211900743 162.211900743
(1, 1, 2) 162.211900743 162.211900743
(1, 2, 1) 162.211900743 162.211900743
(4, 3, 3) 155.00906081 155.00906081
(3, 3, 4) 155.00906081 155.00906081
(3, 4, 3) 155.00906081 155.00906081
(0, -1, 1) 169.838481281 169.838481281
(-1, 0, 1) 169.838481281 169.838481281
(1, -1, 0) 169.838481281 169.838481281
(2, 1, 0) 77.6623864446 77.6623864446
(1, 0, 2) 77.6623864446 77.6623864446
(0, 2, 1) 77.6623864446 77.6623864446
(1, 2, 0) 77.6623864446 77.6623864446
(0, 1, 2) 77.6623864446 77.6623864446
(2, 0, 1) 77.6623864446 77.6623864446
(3, 2, 1) 190.423823139 190.423823139
(2, 1, 3) 190.423823139 190.423823139
(1, 3, 2) 190.423823139 190.423823139
(2, 3, 1) 190.423823139 190.423823139
(1, 2, 3) 190.423823139 190.423823139
(3, 1, 2) 190.423823139 190.423823139
(4, 3, 2) 47.1902503064 47.1902503064
(3, 2, 4) 47.1902503064 47.1902503064
(2, 4, 3) 47.1902503064 47.1902503064
(3, 4, 2) 47.1902503064 47.1902503064
(2, 3, 4) 47.1902503064 47.1902503064
(4, 2, 3) 47.1902503064 47.1902503064
(5, 4, 3) 38.7011643914 38.7011643914
(4, 3, 5) 38.7011643914 38.7011643914
(3, 5, 4) 38.7011643914 38.7011643914
(4, 5, 3) 38.7011643914 38.7011643914
(3, 4, 5) 38.7011643914 38.7011643914
(5, 3, 4) 38.7011643914 38.7011643914
(4, 2, 4) 126.854496289 126.854496289
(4, 4, 2) 126.854496289 126.854496289
(2, 4, 4) 126.854496289 126.854496289
(2, 0, 2) 159.758114444 159.758114444
(2, 2, 0) 159.758114444 159.758114444
(0, 2, 2) 159.758114444 159.758114444
(2, 0, 0) 52.4585599646 52.4585599646
(0, 0, 2) 52.4585599646 52.4585599646
(0, 2, 0) 52.4585599646 52.4585599646
(4, 2, 2) 19.175305094 19.175305094
(2, 2, 4) 19.175305094 19.175305094
(2, 4, 2) 19.175305094 19.175305094
(3, 1, 4) 22.6189348657 22.6189348657
(4, 3, 1) 22.6189348657 22.6189348657
(1, 4, 3) 22.6189348657 22.6189348657
(1, 3, 4) 22.6189348657 22.6189348657
(3, 4, 1) 22.6189348657 22.6189348657
(4, 1, 3) 22.6189348657 22.6189348657
(2, 0, 3) 16.0896242359 16.0896242359
(3, 2, 0) 16.0896242359 16.0896242359
(0, 3, 2) 16.0896242359 16.0896242359
(0, 2, 3) 16.0896242359 16.0896242359
(2, 3, 0) 16.0896242359 16.0896242359
(3, 0, 2) 16.0896242359 16.0896242359
(-1, -2, 1) 53.0970522234 53.0970522234
(1, -1, 2) 53.0970522234 53.0970522234
(-1, 2, 1) 53.0970522234 53.0970522234
(-1, 1, 2) 53.0970522234 53.0970522234
(2, -1, 1) 53.0970522234 53.0970522234
(-2, -1, 1) 53.0970522234 53.0970522234
(0, -1, 2) 18.7461313511 18.7461313511
(0, -2, 1) 18.7461313511 18.7461313511
(-2, 0, 1) 18.7461313511 18.7461313511
(1, -2, 0) 18.7461313511 18.7461313511
(-1, 0, 2) 18.7461313511 18.7461313511
(2, -1, 0) 18.7461313511 18.7461313511
(3, 1, 0) 132.488142531 132.488142531
(1, 0, 3) 132.488142531 132.488142531
(0, 3, 1) 132.488142531 132.488142531
(1, 3, 0) 132.488142531 132.488142531
(0, 1, 3) 132.488142531 132.488142531
(3, 0, 1) 132.488142531 132.488142531
(4, 2, 1) 14.1831500279 14.1831500279
(2, 1, 4) 14.1831500279 14.1831500279
(1, 4, 2) 14.1831500279 14.1831500279
(2, 4, 1) 14.1831500279 14.1831500279
(1, 2, 4) 14.1831500279 14.1831500279
(4, 1, 2) 14.1831500279 14.1831500279
(5, 3, 2) 121.452908825 121.452908825
(3, 2, 5) 121.452908825 121.452908825
(2, 5, 3) 121.452908825 121.452908825
(3, 5, 2) 121.452908825 121.452908825
(2, 3, 5) 121.452908825 121.452908825
(5, 2, 3) 121.452908825 121.452908825
(0, -2, 2) 121.476041154 121.476041154
(-2, 0, 2) 121.476041154 121.476041154
(2, -2, 0) 121.476041154 121.476041154
(1, -1, 3) 39.0693132248 39.0693132248
(-1, 3, 1) 39.0693132248 39.0693132248
(-1, -3, 1) 39.0693132248 39.0693132248
(-3, -1, 1) 39.0693132248 39.0693132248
(-1, 1, 3) 39.0693132248 39.0693132248
(3, -1, 1) 39.0693132248 39.0693132248
(4, 2, 0) 133.588352208 133.588352208
(2, 0, 4) 133.588352208 133.588352208
(0, 4, 2) 133.588352208 133.588352208
(2, 4, 0) 133.588352208 133.588352208
(0, 2, 4) 133.588352208 133.588352208
(4, 0, 2) 133.588352208 133.588352208
(3, 0, 3) 75.3123159831 75.3123159831
(3, 3, 0) 75.3123159831 75.3123159831
(0, 3, 3) 75.3123159831 75.3123159831
(-1, -1, 2) 219.874202958 219.874202958
(1, -2, 1) 219.874202958 219.874202958
(-2, 1, 1) 219.874202958 219.874202958
(4, 1, 1) 75.3123159831 75.3123159831
(1, 1, 4) 75.3123159831 75.3123159831
(1, 4, 1) 75.3123159831 75.3123159831
(3, 0, 4) 7.74006832091 7.74006832091
(4, 3, 0) 7.74006832091 7.74006832091
(0, 4, 3) 7.74006832091 7.74006832091
(0, 3, 4) 7.74006832091 7.74006832091
(3, 4, 0) 7.74006832091 7.74006832091
(4, 0, 3) 7.74006832091 7.74006832091
(-2, -3, 1) 92.880272839 92.880272839
(2, -1, 3) 92.880272839 92.880272839
(-1, 3, 2) 92.880272839 92.880272839
(-1, 2, 3) 92.880272839 92.880272839
(3, -1, 2) 92.880272839 92.880272839
(-3, -2, 1) 92.880272839 92.880272839
(-1, -2, 2) 9.22539071273 9.22539071273
(1, -2, 2) 9.22539071273 9.22539071273
(-2, 2, 1) 9.22539071273 9.22539071273
(-2, 1, 2) 9.22539071273 9.22539071273
(2, -2, 1) 9.22539071273 9.22539071273
(-2, -1, 2) 9.22539071273 9.22539071273
(0, -1, 3) 58.7597521751 58.7597521751
(0, -3, 1) 58.7597521751 58.7597521751
(-3, 0, 1) 58.7597521751 58.7597521751
(1, -3, 0) 58.7597521751 58.7597521751
(-1, 0, 3) 58.7597521751 58.7597521751
(3, -1, 0) 58.7597521751 58.7597521751
(4, 1, 0) 8.38469863314 8.38469863314
(1, 0, 4) 8.38469863314 8.38469863314
(0, 4, 1) 8.38469863314 8.38469863314
(1, 4, 0) 8.38469863314 8.38469863314
(0, 1, 4) 8.38469863314 8.38469863314
(4, 0, 1) 8.38469863314 8.38469863314
(-2, -2, 2) 63.3334064079 63.3334064079
(2, -2, 2) 63.3334064079 63.3334064079
(-2, 2, 2) 63.3334064079 63.3334064079
(4, 0, 0) 76.9075882126 76.9075882126
(0, 0, 4) 76.9075882126 76.9075882126
(0, 4, 0) 76.9075882126 76.9075882126
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/reduced_cell_two_folds.py
(-1, -1, -1, 0, 0, 1, 0, 1, 0) (-1, 1, 1) (0, 1, 1)
(-1, -1, 0, 0, 1, 0, 0, -1, -1) (1, -2, 1) (0, 1, 0)
(-1, -1, 0, 0, 1, 0, 0, 0, -1) (-1, 2, 0) (0, 1, 0)
(-1, -1, 0, 0, 1, 0, 0, 1, -1) (-1, 2, 1) (0, 1, 0)
(-1, -1, 1, 0, 0, -1, 0, -1, 0) (1, -1, 1) (0, -1, 1)
(-1, 0, -1, 0, -1, -1, 0, 0, 1) (-1, -1, 2) (0, 0, 1)
(-1, 0, -1, 0, -1, 0, 0, 0, 1) (-1, 0, 2) (0, 0, 1)
(-1, 0, -1, 0, -1, 1, 0, 0, 1) (-1, 1, 2) (0, 0, 1)
(-1, 0, 0, -1, 0, -1, 1, -1, 0) (0, -1, 1) (1, -1, 1)
(-1, 0, 0, -1, 0, 1, -1, 1, 0) (0, 1, 1) (-1, 1, 1)
(-1, 0, 0, -1, 1, -1, 0, 0, -1) (0, 1, 0) (1, -2, 1)
(-1, 0, 0, -1, 1, 0, 0, 0, -1) (0, 1, 0) (-1, 2, 0)
(-1, 0, 0, -1, 1, 1, 0, 0, -1) (0, 1, 0) (-1, 2, 1)
(-1, 0, 0, 0, -1, -1, 0, 0, 1) (0, -1, 2) (0, 0, 1)
(-1, 0, 0, 0, -1, 0, -1, -1, 1) (0, 0, 1) (-1, -1, 2)
(-1, 0, 0, 0, -1, 0, -1, 0, 1) (0, 0, 1) (-1, 0, 2)
(-1, 0, 0, 0, -1, 0, -1, 1, 1) (0, 0, 1) (-1, 1, 2)
(-1, 0, 0, 0, -1, 0, 0, -1, 1) (0, 0, 1) (0, -1, 2)
(-1, 0, 0, 0, -1, 0, 0, 0, 1) (0, 0, 1) (0, 0, 1)
(-1, 0, 0, 0, -1, 0, 0, 1, 1) (0, 0, 1) (0, 1, 2)
(-1, 0, 0, 0, -1, 0, 1, -1, 1) (0, 0, 1) (1, -1, 2)
(-1, 0, 0, 0, -1, 0, 1, 0, 1) (0, 0, 1) (1, 0, 2)
(-1, 0, 0, 0, -1, 0, 1, 1, 1) (0, 0, 1) (1, 1, 2)
(-1, 0, 0, 0, -1, 1, 0, 0, 1) (0, 1, 2) (0, 0, 1)
(-1, 0, 0, 0, 0, -1, 0, -1, 0) (0, -1, 1) (0, -1, 1)
(-1, 0, 0, 0, 0, 1, 0, 1, 0) (0, 1, 1) (0, 1, 1)
(-1, 0, 0, 0, 1, -1, 0, 0, -1) (0, 1, 0) (0, -2, 1)
(-1, 0, 0, 0, 1, 0, 0, -1, -1) (0, -2, 1) (0, 1, 0)
(-1, 0, 0, 0, 1, 0, 0, 0, -1) (0, 1, 0) (0, 1, 0)
(-1, 0, 0, 0, 1, 0, 0, 1, -1) (0, 2, 1) (0, 1, 0)
(-1, 0, 0, 0, 1, 1, 0, 0, -1) (0, 1, 0) (0, 2, 1)
(-1, 0, 0, 1, 0, -1, -1, -1, 0) (0, -1, 1) (-1, -1, 1)
(-1, 0, 0, 1, 0, 1, 1, 1, 0) (0, 1, 1) (1, 1, 1)
(-1, 0, 0, 1, 1, -1, 0, 0, -1) (0, 1, 0) (-1, -2, 1)
(-1, 0, 0, 1, 1, 0, 0, 0, -1) (0, 1, 0) (1, 2, 0)
(-1, 0, 0, 1, 1, 1, 0, 0, -1) (0, 1, 0) (1, 2, 1)
(-1, 0, 1, 0, -1, -1, 0, 0, 1) (1, -1, 2) (0, 0, 1)
(-1, 0, 1, 0, -1, 0, 0, 0, 1) (1, 0, 2) (0, 0, 1)
(-1, 0, 1, 0, -1, 1, 0, 0, 1) (1, 1, 2) (0, 0, 1)
(-1, 1, -1, 0, 0, -1, 0, -1, 0) (-1, -1, 1) (0, -1, 1)
(-1, 1, 0, 0, 1, 0, 0, -1, -1) (-1, -2, 1) (0, 1, 0)
(-1, 1, 0, 0, 1, 0, 0, 0, -1) (1, 2, 0) (0, 1, 0)
(-1, 1, 0, 0, 1, 0, 0, 1, -1) (1, 2, 1) (0, 1, 0)
(-1, 1, 1, 0, 0, 1, 0, 1, 0) (1, 1, 1) (0, 1, 1)
(0, -1, -1, -1, 0, 1, 0, 0, -1) (-1, 1, 0) (-1, 1, 1)
(0, -1, -1, 0, -1, 0, -1, 1, 0) (-1, 0, 1) (-1, 1, 1)
(0, -1, 0, -1, 0, 0, -1, 1, -1) (-1, 1, 1) (-1, 1, 0)
(0, -1, 0, -1, 0, 0, 0, 0, -1) (-1, 1, 0) (-1, 1, 0)
(0, -1, 0, -1, 0, 0, 1, -1, -1) (1, -1, 1) (-1, 1, 0)
(0, -1, 1, -1, 0, -1, 0, 0, -1) (-1, 1, 0) (1, -1, 1)
(0, -1, 1, 0, -1, 0, 1, -1, 0) (1, 0, 1) (1, -1, 1)
(0, 0, -1, -1, -1, 1, -1, 0, 0) (-1, 1, 1) (-1, 0, 1)
(0, 0, -1, 0, -1, 0, -1, 0, 0) (-1, 0, 1) (-1, 0, 1)
(0, 0, -1, 1, -1, -1, -1, 0, 0) (-1, -1, 1) (-1, 0, 1)
(0, 0, 1, -1, -1, -1, 1, 0, 0) (1, -1, 1) (1, 0, 1)
(0, 0, 1, 0, -1, 0, 1, 0, 0) (1, 0, 1) (1, 0, 1)
(0, 0, 1, 1, -1, 1, 1, 0, 0) (1, 1, 1) (1, 0, 1)
(0, 1, -1, 0, -1, 0, -1, -1, 0) (-1, 0, 1) (-1, -1, 1)
(0, 1, -1, 1, 0, -1, 0, 0, -1) (1, 1, 0) (-1, -1, 1)
(0, 1, 0, 1, 0, 0, -1, -1, -1) (-1, -1, 1) (1, 1, 0)
(0, 1, 0, 1, 0, 0, 0, 0, -1) (1, 1, 0) (1, 1, 0)
(0, 1, 0, 1, 0, 0, 1, 1, -1) (1, 1, 1) (1, 1, 0)
(0, 1, 1, 0, -1, 0, 1, 1, 0) (1, 0, 1) (1, 1, 1)
(0, 1, 1, 1, 0, 1, 0, 0, -1) (1, 1, 0) (1, 1, 1)
(1, -1, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 1, 1)
(1, -1, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 1, 0)
(1, -1, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, -1, 1)
(1, 0, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, 0, 1)
(1, 0, 0, -1, -1, 0, -1, 0, -1) (-2, 1, 1) (1, 0, 0)
(1, 0, 0, -1, -1, 0, 0, 0, -1) (-2, 1, 0) (1, 0, 0)
(1, 0, 0, -1, -1, 0, 1, 0, -1) (2, -1, 1) (1, 0, 0)
(1, 0, 0, 0, -1, 0, -1, 0, -1) (-2, 0, 1) (1, 0, 0)
(1, 0, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (1, 0, 0)
(1, 0, 0, 0, -1, 0, 1, 0, -1) (2, 0, 1) (1, 0, 0)
(1, 0, 0, 1, -1, 0, -1, 0, -1) (-2, -1, 1) (1, 0, 0)
(1, 0, 0, 1, -1, 0, 0, 0, -1) (2, 1, 0) (1, 0, 0)
(1, 0, 0, 1, -1, 0, 1, 0, -1) (2, 1, 1) (1, 0, 0)
(1, 0, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 0, 1)
(1, 1, -1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (-2, -1, 1)
(1, 1, 0, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 1, 0)
(1, 1, 1, 0, -1, 0, 0, 0, -1) (1, 0, 0) (2, 1, 1)
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/lebedev_2005_perturbation.py
s={{6732.6948, -1414.631, -2529.5033},
   {-1414.631, 4437.1585, -884.7347},
   {-2529.5033, -884.7347, 7208.6892}}
m={{0, 0, -1},
   {0, -1, 0},
   {-1, 0, 0}}
rotation type: 2
axis direction: (-1, 0, 1)
score given:      0.06996537
score reproduced: 0.0699653749294
Le Page delta:    0.0848717968347

s={{6176.9399, 260.7664, 128.5781},
   {260.7664, 1340.4385, -14.6349},
   {128.5781, -14.6349, 524.5932}}
m={{-1, 0, 0},
   {0, -1, 0},
   {1, 0, 1}}
rotation type: 2
axis direction: (0, 0, 1)
score given:      0.06177181
score reproduced: 0.0617717889751
Le Page delta:    0.0750886664342

s={{7578.2248, -1951.4527, -1447.0019},
   {-1951.4527, 7501.6385, -256.6406},
   {-1447.0019, -256.6406, 7208.6892}}
m={{-1, 0, 0},
   {0, 0, -1},
   {0, -1, 0}}
rotation type: 2
axis direction: (0, -1, 1)
score given:      0.03867617
score reproduced: 0.0386761646506
Le Page delta:    0.0472278316943

s={{7930.4368, -2942.6005, -1480.2461},
   {-2942.6005, 9333.8785, -429.2985},
   {-1480.2461, -429.2985, 7208.6892}}
m={{0, -1, 0},
   {-1, 0, 0},
   {0, 0, -1}}
rotation type: 2
axis direction: (-1, 1, 0)
score given:      0.11207609
score reproduced: 0.112076089497
Le Page delta:    0.134026806814

s={{8473.7548, -1587.0355, -175.9529},
   {-1587.0355, 4437.1585, -394.5165},
   {-175.9529, -394.5165, 7208.6892}}
m={{-1, 0, 0},
   {0, -1, 0},
   {0, 0, 1}}
rotation type: 2
axis direction: (0, 0, 1)
score given:      0.06714734
score reproduced: 0.0671473468463
Le Page delta:    0.0815139175486

s={{10414.8148, -414.5907, 2452.0864},
   {-414.5907, 2172.6785, -304.2978},
   {2452.0864, -304.2978, 5610.6092}}
m={{1, 0, 0},
   {0, -1, 0},
   {-1, 0, -1}}
rotation type: 2
axis direction: (-2, 0, 1)
score given:      0.06543032
score reproduced: 0.0654303257975
Le Page delta:    0.0794643933624

s={{9817.4017, -451.9168, 1807.5581},
   {-451.9168, 4437.1585, -451.9168},
   {1807.5581, -451.9168, 4212.5292}}
m={{1, 0, 0},
   {0, -1, 0},
   {-1, 0, -1}}
rotation type: 2
axis direction: (-2, 0, 1)
score given:      0.05202084
score reproduced: 0.0520208375975
Le Page delta:    0.063372263802

s={{2814.6208, 446.7217, -65.5759},
   {446.7217, 9333.8785, -646.4419},
   {-65.5759, -646.4419, 3014.4492}}
m={{0, 0, 1},
   {0, -1, 0},
   {1, 0, 0}}
rotation type: 2
axis direction: (1, 0, 1)
score given:      0.03361885
score reproduced: 0.0336188434566
Le Page delta:    0.0410819848677

s={{9103.413, 420.0088, 352.4837},
   {420.0088, 1340.4385, -228.8041},
   {352.4837, -228.8041, 2016.3692}}
m={{1, 0, 0},
   {-1, -1, 0},
   {0, 0, -1}}
rotation type: 2
axis direction: (-2, 1, 0)
score given:      0.10323493
score reproduced: 0.103234924615
Le Page delta:    0.12388279713

s={{9046.4187, 1355.7037, -75.0535},
   {1355.7037, 4437.1585, -403.7364},
   {-75.0535, -403.7364, 1218.2892}}
m={{-1, 0, 0},
   {0, -1, 0},
   {0, -1, 1}}
rotation type: 2
axis direction: (0, 0, 1)
score given:      0.0819319
score reproduced: 0.0819319050724
Le Page delta:    0.0990441384163

OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/le_page_1982_vs_lebedev_2005.py
OK

libtbx.python $CCTBX_DIST/cctbx/web/replay.py $BUILD_SRC/phenix_regression/cctbx/web/[a-z]* | grep -i error
  cctbx Error: Brick is not available for the given space group representation.
libtbx.python $IOTBX_DIST/run_tests.py --Quick
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_wildcard.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_simple_parser.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phil.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_crystal_symmetry_from_any.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/kriber/tst_strudat.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/hybrid_36.py exercise
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/pdb/tst_ext.py
time hy36recode_width_4_all: 0.37 s (0.150 micro s per encode-decode cycle)
u+s,u,s: 4.10 3.55 0.55 micro-seconds/tick: 2.318

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/tst_atom_name_interpretation.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/pdb/tst_pdb.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/space_group_symbols.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/cns/tst_cns.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/tst_merge.py P31
P 31
u+s,u,s: 2.18 1.72 0.47 micro-seconds/tick: 5.060

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/no_merge_original_index.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/mtz/tst_ext.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/extract_from_symop_lib.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/tst.py P31
P 31
u+s,u,s: 2.85 2.35 0.50 micro-seconds/tick: 5.553

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_reflection_file_utils.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors/tst_adsc.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/detectors/tst_debug_write.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/xplor/tst_xplormap.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_phases.py P31
Writing tmp.pdb
Writing: tmp.phs
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/iotbx/iotbx/regression/tst_reflection_statistics.py Fdd2 P31m
F d d 2
P 3 1 m
u+s,u,s: 17.57 15.97 1.60 micro-seconds/tick: 10.231
OK

libtbx.python $PYCIFRW_DIST/example_quartz.py
Quartz
Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120)
Space group: P 62 2 2 (No. 180)
Number of scatterers: 2
At special positions: 2
Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120)
Space group: P 62 2 2 (No. 180)
Label, Scattering, Multiplicity, Coordinates, Occupancy, Uiso, Ustar as Uiso
Si   Si     3 ( 0.5000  0.0000  0.0000) 1.00 0.0000 [ - ]
O    O      6 ( 0.4152  0.2076  0.1667) 1.00 0.0000 [ - ]
Miller array info: None
Observation type: None
Type of data: double, size=7
Type of sigmas: None
Number of Miller indices: 7
Anomalous flag: False
Unit cell: (4.9965, 4.9965, 5.457, 90, 90, 120)
Space group: P 62 2 2 (No. 180)
(1, 0, 0) 16.3411903973
(1, 0, 1) 36.7174676184
(1, 0, 2) 6.95481744834
(1, 1, 0) 14.6833934028
(1, 1, 1) 0.494136411192
(2, 0, 0) 14.7292081893
(2, 0, 1) 12.9597677572
OK
libtbx.python $CLIPPER_ADAPTBX_DIST/clipper/tst_sigmaa.py
P 1
P -1
P 1 2 1
C 1 2/c 1
P 2 2 2
I m m a
P 4
P 41
I 41/a c d :2
P 3
P 31
P 3 1 m
R -3 c :H
P 6
P 63/m m c
P 2 3
I a -3 d
I 4/m c m (a+b-1/6,-a+b,c+1/4)
u+s,u,s: 4.90 4.37 0.53 micro-seconds/tick: 28.006
libtbx.python $MMTBX_DIST/run_tests.py --Quick
libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/rotamer/rotamer_eval.py
Skipping exercise(): rotarama_data directory not available
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/real_space/tst.py
OK: real_space:  u+s,u,s: 167.67 160.75 6.92 micro-seconds/tick: 960.796

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dbe/tst_dbe.py
>>> Adding BDE..........
Total number of
   DBE built:             45
      bond:               40
      ring centers:       1
      lone pairs:         4
   covalent bonds:        40
   non-H covalent bonds:  21

DBE scattering dictionaries:
Number of scattering types: 10
  Type Number    sf(0)   Gaussians
   D1     11      0.22       1
   D5      6      0.20       1
   D2      5      0.16       1
   D4      5      0.14       1
   D8      4      0.11       1
   D3      3      0.09       1
   D6      5      0.08       1
   D7      1      0.07       1
   D10     4      0.05       1
   D9      1     -0.30       1
  sf(0) = scattering factor at diffraction angle 0.
HETATM    1 D7   DBE     1       1.630  -1.554  -1.815  1.00  1.26          D7
HETATM    2 D3   DBE     2       2.387  -2.396  -1.821  1.00  1.34          D3
HETATM    3 D5   DBE     3       1.733  -0.685  -2.660  1.00  1.03          D5
HETATM    4 D5   DBE     4       0.997  -0.542  -1.714  1.00  1.03          D5
HETATM    5 D5   DBE     5       1.817   0.185  -3.486  1.00  1.03          D5
HETATM    6 D1   DBE     6       2.576  -0.898  -3.654  1.00  1.19          D1
HETATM    7 D5   DBE     7       0.343   0.464  -1.605  1.00  1.03          D5
HETATM    8 D1   DBE     8       0.253  -0.476  -0.641  1.00  1.19          D1
HETATM    9 D5   DBE     9       1.158   1.204  -3.380  1.00  0.95          D5
HETATM   10 D1   DBE    10       1.974   1.097  -4.424  1.00  1.19          D1
HETATM   11 D5   DBE    11       0.420   1.340  -2.446  1.00  0.95          D5
HETATM   12 D1   DBE    12      -0.384   1.541  -1.402  1.00  1.19          D1
HETATM   13 D4   DBE    13       0.477   2.272  -3.300  1.00  0.91          D4
HETATM   14 D4   DBE    14       0.677   3.542  -3.290  1.00  0.91          D4
HETATM   15 D1   DBE    15       0.333   2.962  -4.401  1.00  1.10          D1
HETATM   16 D1   DBE    16      -0.539   3.079  -3.350  1.00  1.10          D1
HETATM   17 D6   DBE    17       1.816   4.161  -3.359  1.00  0.91          D6
HETATM   18 D1   DBE    18       0.677   4.846  -3.199  1.00  0.99          D1
HETATM   19 D4   DBE    19       1.192   4.075  -2.265  1.00  0.83          D4
HETATM   20 D2   DBE    20       2.896   4.727  -3.371  1.00  1.10          D2
HETATM   21 D2   DBE    21       2.849   3.558  -3.510  1.00  1.10          D2
HETATM   22 D2   DBE    22       2.394   4.228  -4.408  1.00  1.10          D2
HETATM   23 D8   DBE    23       1.752   3.869  -1.311  1.00  0.99          D8
HETATM   24 D6   DBE    24       0.749   4.146  -1.136  1.00  0.83          D6
HETATM   25 D8   DBE    25       1.042   4.890   2.030  1.00  0.99          D8
HETATM   26 D4   DBE    26       0.584   4.487   1.090  1.00  0.91          D4
HETATM   27 D6   DBE    27       1.092   5.584   1.239  1.00  0.95          D6
HETATM   28 D6   DBE    28       0.217   4.137  -0.109  1.00  0.91          D6
HETATM   29 D1   DBE    29       0.619   3.240   0.828  1.00  1.10          D1
HETATM   30 D1   DBE    30      -0.568   3.906   0.916  1.00  1.10          D1
HETATM   31 D2   DBE    31      -0.470   4.416  -1.090  1.00  1.07          D2
HETATM   32 D8   DBE    32       1.410   8.867   2.122  1.00  0.99          D8
HETATM   33 D8   DBE    33       0.653   8.303   2.249  1.00  1.03          D8
HETATM   34 D6   DBE    34       1.592   6.648   1.254  1.00  1.07          D6
HETATM   35 D2   DBE    35       1.099   6.286   0.217  1.00  1.15          D2
HETATM   36 D4   DBE    36       1.577   7.805   1.851  1.00  0.99          D4
HETATM   37 D1   DBE    37       2.366   6.934   2.309  1.00  1.26          D1
HETATM   38 D1   DBE    38       2.565   7.521   1.061  1.00  1.26          D1
HETATM   39 D3   DBE    39       0.918   1.686   3.084  1.00  1.46          D3
HETATM   40 D3   DBE    40       0.782   2.788   3.272  1.00  1.46          D3
HETATM   41 D9   DBE    41       1.075   0.334  -2.554  1.00  0.95          D9
HETATM   42 D10  DBE    42       2.370   3.660  -0.690  1.00  1.19          D1
HETATM   43 D10  DBE    43       2.614   3.609  -1.283  1.00  1.19          D1
HETATM   44 D10  DBE    44       1.345   4.997   2.883  1.00  1.11          D1
HETATM   45 D10  DBE    45       1.076   4.418   2.809  1.00  1.11          D1
Scattering dictionary for combined xray_structure:
Number of scattering types: 14
  Type Number    sf(0)   Gaussians
   O       6      8.00       6
   N       3      7.00       6
   C      13      6.00       6
   H      19      1.00       6
   D1     11      0.22       1
   D5      6      0.20       1
   D2      5      0.16       1
   D4      5      0.14       1
   D8      4      0.11       1
   D3      3      0.09       1
   D6      5      0.08       1
   D7      1      0.07       1
   D10     4      0.05       1
   D9      1     -0.30       1
  sf(0) = scattering factor at diffraction angle 0.
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinement/tst_anomalous_scatterer_groups.py P3
P 3
u+s,u,s: 4.05 3.45 0.60 micro-seconds/tick: 8.742

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinement/tst_rigid_body.py
|----(resolution: 2.00 - 41.94 A)---------------------------------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis):                         |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00)                  |
| (B11+B22+B33)/3 = 0.00                                                      |
|                                                                             |
| maximum likelihood estimate for coordinate error: -0.00 A                   |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 41.9535 -  2.8845 1.00   2301  254 0.0000 0.0000           0           0|
|  2:  2.8845 -  2.2896 1.00   2197  237 0.0000 0.0000           0           0|
|  3:  2.2896 -  2.0001 1.00   2153  247 0.0000 0.0000           0           0|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM   Phase error    Alpha        Beta  |
|  #        range        work  test        work    test                       |
|  1: 41.9535 -  2.8845  2301   254  1.00   0.00   0.00     1.00          0.00|
|  2:  2.8845 -  2.2896  2197   237  1.00   0.00   0.00     1.00          0.00|
|  3:  2.2896 -  2.0001  2153   247  1.00   0.00   0.00     1.00          0.00|
|alpha:            min =        1.00 max =            1.00 mean =         1.00|
|beta:             min =        0.00 max =            0.00 mean =         0.00|
|figures of merit: min =        1.00 max =            1.00 mean =         1.00|
|phase err.(work): min =        0.00 max =            0.00 mean =         0.00|
|phase err.(test): min =        0.00 max =            0.00 mean =         0.00|
|-----------------------------------------------------------------------------|
test 1: 

High resolution cutoffs for mz-protocol: 3.85 2.00 

|-rigid body start---(resolution: 2.00 - 41.94 A)-----------------------------|
|                                                                             |
| r_work= 0.5211   r_free= 0.5230   ksol= 0.00   Bsol= 0.00   scale= 0.804    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis):                         |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00)                  |
| (B11+B22+B33)/3 = 0.00                                                      |
|                                                                             |
| maximum likelihood estimate for coordinate error: 0.78 A                    |
| x-ray target function (ls_wunit_k1) for work reflections: 0.372488          |
|-----------------------------------------------------------------------------|

|-Euler angles xyz (macro cycle = 0; iterations = 0.0)------------------------|
| resolution range: 41.944 - 2.000 (6651 reflections) convergence test = on   |
|                            rotation (deg)                 translation (A)   |
|                         xyz              total           xyz          total |
| group    1:    0.000    0.000    0.000    0.00    0.00   0.00   0.00   0.00 |
|-----------------------------------------------------------------------------|

            ----------Refinement at resolution: 41.9 - 3.9----------           


            ----------Refinement at resolution: 41.9 - 2.0----------           

|-Euler angles xyz (macro cycle = 2; iterations = 9)--------------------------|
| resolution range: 41.944 - 2.000 (6651 reflections) convergence test = on   |
|                            rotation (deg)                 translation (A)   |
|                         xyz              total           xyz          total |
| group    1:    0.000    0.000    0.000    0.00   -2.50  -2.50  -2.50   4.33 |
|-----------------------------------------------------------------------------|

|-rigid body end---(resolution: 2.00 - 41.94 A)-------------------------------|
|                                                                             |
| r_work= 0.0001   r_free= 0.0001   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis):                         |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00)                  |
| (B11+B22+B33)/3 = 0.00                                                      |
|                                                                             |
| maximum likelihood estimate for coordinate error: 0.00 A                    |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

finite_differences_test: 
|----(resolution: 1.00 - 11.14 A)---------------------------------------------|
|                                                                             |
| r_work= 0.1111   r_free= 0.1111   ksol= 0.00   Bsol= 0.00   scale= 1.001    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis):                         |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00)                  |
| (B11+B22+B33)/3 = 0.00                                                      |
|                                                                             |
| maximum likelihood estimate for coordinate error: 0.09 A                    |
| x-ray target function (ls_wunit_k1) for work reflections: 0.007641          |
|-----------------------------------------------------------------------------|
u+s,u,s: 28.72 26.93 1.78 micro-seconds/tick: 4.014

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_model.py

|-----------------------------------------------------------------------------|
|Type| Deviation from ideal |   Targets  ||Target (sum)|| Deviation of start  |
|    |  mean     max    min |            ||            || model from current  |
|bond|  0.001   0.002  0.000|       0.039||            ||  mean   max    min  |
|angl|  0.113   0.948  0.004|       0.269||            ||                     |
|chir|  0.001   0.003  0.001|       0.000||       2.546||      undefined      |
|plan|  0.001   0.001  0.000|       0.031||            ||                     |
|dihe|  4.206  23.983  0.067|       1.925||            ||                     |
|repu|  4.229   4.899  2.642|       0.283||            ||                     |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|Type| Deviation from ideal |   Targets  ||Target (sum)|| Deviation of start  |
|    |  mean     max    min |            ||            || model from current  |
|bond|  0.001   0.002  0.000|       0.039||            ||  mean   max    min  |
|angl|  0.113   0.948  0.004|       0.269||            ||                     |
|chir|  0.001   0.003  0.001|       0.000||       2.546||  0.000  0.000  0.000|
|plan|  0.001   0.001  0.000|       0.031||            ||                     |
|dihe|  4.206  23.983  0.067|       1.925||            ||                     |
|repu|  4.229   4.899  2.642|       0.283||            ||                     |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|Type| Deviation from ideal |   Targets  ||Target (sum)|| Deviation of start  |
|    |  mean     max    min |            ||            || model from current  |
|bond|  0.012   0.412  0.000|     429.074||            ||  mean   max    min  |
|angl|  1.321  35.828  0.004|     195.506||            ||                     |
|chir|  0.001   0.003  0.001|       0.000||    1585.571||  0.000  0.000  0.000|
|plan|  0.020   0.138  0.000|     190.298||            ||                     |
|dihe| 10.168  69.790  0.067|       7.337||            ||                     |
|repu|  4.052   4.899  0.478|     763.356||            ||                     |
|-----------------------------------------------------------------------------|


|-----------------------------------------------------------------------------|
|Type| Deviation from ideal |   Targets  ||Target (sum)|| Deviation of start  |
|    |  mean     max    min |            ||            || model from current  |
|bond|  0.001   0.002  0.000|       0.039||            ||  mean   max    min  |
|angl|  0.113   0.948  0.004|       0.269||            ||                     |
|chir|  0.001   0.003  0.001|       0.000||       2.546||      undefined      |
|plan|  0.001   0.001  0.000|       0.031||            ||                     |
|dihe|  4.206  23.983  0.067|       1.925||            ||                     |
|repu|  4.229   4.899  2.642|       0.283||            ||                     |
|-----------------------------------------------------------------------------|
|-ADP statistics-------------------------------------------------------|
| Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max |
| type    |iso    aniso | min     max     mean   | min   max    mean   |
| - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - - |
| Solv+Mac: 33     0      0.85    1.88    1.19     None  None   None   |
| Sol.    : 0      0      None    None    None     None  None   None   |
| Mac.    : 33     0      0.85    1.88    1.19     None  None   None   |
| Hyd.    : 0      0      None    None    None     None  None   None   |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -  |
|    Distribution of isotropic (or equivalent) ADP for non-H atoms:    |
| Bin#      value range     #atoms | Bin#      value range     #atoms  |
|   0:     0.850 -   0.953:    9   |   5:     1.365 -   1.468:    2    |
|   1:     0.953 -   1.056:    5   |   6:     1.468 -   1.571:    3    |
|   2:     1.056 -   1.159:    6   |   7:     1.571 -   1.674:    2    |
|   3:     1.159 -   1.262:    2   |   8:     1.674 -   1.777:    0    |
|   4:     1.262 -   1.365:    2   |   9:     1.777 -   1.880:    2    |
|                            =>continue=>                              |
|----------------------------------------------------------------------|

|-ADP statistics-------------------------------------------------------|
| Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max |
| type    |iso    aniso | min     max     mean   | min   max    mean   |
| - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - - |
| Solv+Mac: 33     0      0.85    1.88    1.19     None  None   None   |
| Sol.    : 0      0      None    None    None     None  None   None   |
| Mac.    : 33     0      0.85    1.88    1.19     None  None   None   |
| Hyd.    : 0      0      None    None    None     None  None   None   |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -  |
|    Distribution of isotropic (or equivalent) ADP for non-H atoms:    |
| Bin#      value range     #atoms | Bin#      value range     #atoms  |
|   0:     0.850 -   0.953:    9   |   5:     1.365 -   1.468:    2    |
|   1:     0.953 -   1.056:    5   |   6:     1.468 -   1.571:    3    |
|   2:     1.056 -   1.159:    6   |   7:     1.571 -   1.674:    2    |
|   3:     1.159 -   1.262:    2   |   8:     1.674 -   1.777:    0    |
|   4:     1.262 -   1.365:    2   |   9:     1.777 -   1.880:    2    |
|                            =>continue=>                              |
|----------------------------------------------------------------------|

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel.py
u+s,u,s: 8.65 7.63 1.02 micro-seconds/tick: 15.353

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel_fd.py P31
P 31
   ls_wexp_kunit
   lsm_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_k1_fixed
   ls_wunit_kunit
   lsm_k2
   lsm_k1
   lsm_k1_fixed
   mlhl
   ls_wunit_k1ask3_fixed
   ml
   ls_wff_k1_fixed
   ls_wff_kunit
   ls_wexp_k2
   ls_wff_k1ask3_fixed
   lsm_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_kunit
   lsm_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_k1_fixed
   ls_wunit_kunit
   lsm_k2
   lsm_k1
   lsm_k1_fixed
   mlhl
   ls_wunit_k1ask3_fixed
   ml
   ls_wff_k1_fixed
   ls_wff_kunit
   ls_wexp_k2
   ls_wff_k1ask3_fixed
   lsm_k1ask3_fixed
   ls_wexp_k1
u+s,u,s: 22.60 21.87 0.73 micro-seconds/tick: 7.642

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/ncs/tst_restraints.py
u+s,u,s: 1.73 1.38 0.35 micro-seconds/tick: 2.358

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/tst_restraints.py
u+s,u,s: 6.60 6.02 0.58 micro-seconds/tick: 1.445

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/ncs.py exercise
Reading NCS information from:  TEST.NCS
 based on  TEST.NCS


GROUP 1
Summary of NCS group with 2 operators:
ID of chain/residue where these apply: [['A', 'B'], [[[1, 26]], [[101, 126]]]]
RMSD (A) from chain A:  0.2  0.1
Number of residues matching chain A:[12.0, 15.0]
Source of NCS info: TEST.NCS
Correlation of NCS: 0.92

OPERATOR 1
CENTER:   30.2920   -2.8923   16.6160

ROTA 1:    1.0000    0.0000    0.0000
ROTA 2:    0.0000    1.0000    0.0000
ROTA 3:    0.0000    0.0000    1.0000
TRANS:     0.0000    0.0000    0.0000

OPERATOR 2
CENTER:   39.8735    3.8824   16.7239

ROTA 1:   -0.9971    0.0424   -0.0635
ROTA 2:   -0.0297   -0.9816   -0.1889
ROTA 3:   -0.0703   -0.1864    0.9800
TRANS:    70.9461    5.2622    3.7549


GROUP 2
Summary of NCS group with 2 operators:
ID of chain/residue where these apply: [['A', 'B'], [[[1, 25]], [[101, 124]]]]
RMSD (A) from chain A:  0.6  0.5
Number of residues matching chain A:[13.0, 11.0]
Source of NCS info: TEST.NCS
Correlation of NCS: 0.95

OPERATOR 1
CENTER:   31.2920   -2.8923   16.6160

ROTA 1:    1.0000    0.0000    0.0000
ROTA 2:    0.0000    1.0000    0.0000
ROTA 3:    0.0000    0.0000    1.0000
TRANS:     0.0000    0.0000    0.0001

OPERATOR 2
CENTER:   38.8735    3.8824   16.7239

ROTA 1:   -0.9970    0.0424   -0.0635
ROTA 2:   -0.0297   -0.9816   -0.1889
ROTA 3:   -0.0703   -0.1864    0.9800
TRANS:    70.9461    5.2622    3.7549


OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/regression/tst_adp_restraints.py
u+s,u,s: 3.78 3.20 0.58 micro-seconds/tick: 1.980

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/tst_scaling.py
very_quick_erf*15000000 optimized=False: 10.65 s
very_quick_erf*15000000 optimized=True: 0.76 s
quick_ei0*5000000 optimized=False: 2.08 s
quick_ei0*5000000 optimized=True: 0.86 s
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/tst_outlier.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/thorough_outlier_test.py P21
P 1 21 1
u+s,u,s: 42.63 40.73 1.90 micro-seconds/tick: 10.087

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/twinning/probabalistic_detwinning.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_cif_types.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_motif.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_selection.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_tyr_from_gly_and_bnz.py
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 12
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 12
      Number of chains: 1
        Number of residues, atoms: 1, 12
          Classifications: {'peptide': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 2.78

  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 12
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 12
      Number of chains: 1
        Number of residues, atoms: 2, 12
          Unusual residues: {'BNZ%bnz_to_tyr_sidechain': 1}
          Unexpected atoms: {'GLY,CB': 1}
          Classifications: {'undetermined': 1, 'peptide': 1}
          Modifications used: {'bnz_to_tyr_sidechain': 1}
          Link IDs: {'gly_bnz_to_tyr': 1}
  Number of atoms with unknown nonbonded energy type symbols: 1
    " CB  GLY     1 "
  Time building chain proxies: 0.03, per 1000 atoms: 2.78

geo_tyr
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.03 seconds
  Histogram of bond lengths:
        1.23 -     1.29: 1
        1.29 -     1.35: 0
        1.35 -     1.41: 7
        1.41 -     1.47: 1
        1.47 -     1.53: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CD1 TYR     1 " - " CE1 TYR     1 " 1.382  1.394 -0.012 1.11e+03 1.67e-01
  " CD2 TYR     1 " - " CE2 TYR     1 " 1.382  1.393 -0.011 1.11e+03 1.31e-01
  " CE2 TYR     1 " - " CZ  TYR     1 " 1.378  1.386 -0.008 1.74e+03 1.09e-01
  " N   TYR     1 " - " CA  TYR     1 " 1.458  1.453  0.005 2.77e+03 6.34e-02
  " CG  TYR     1 " - " CD1 TYR     1 " 1.389  1.394 -0.005 2.27e+03 4.84e-02
  ... (remaining 7 not shown)
  Histogram of nonbonded interaction distances:
        2.77 -     3.19: 4
        3.19 -     3.60: 7
        3.60 -     4.02: 7
        4.02 -     4.44: 5
        4.44 -     4.85: 7
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  " CD2 TYR     1 " - " CE1 TYR     1 "  2.772 2.427
  " CD1 TYR     1 " - " CE2 TYR     1 "  2.773 2.427
  " CG  TYR     1 " - " CZ  TYR     1 "  2.797 2.320
  " C   TYR     1 " - " CG  TYR     1 "  2.865 2.327
  " O   TYR     1 " - " CG  TYR     1 "  3.226 3.260
  ... (remaining 25 not shown)
  Histogram of dihedral angle deviations from ideal:
        9.88 -    10.28: 1
       10.28 -    10.68: 0
       10.68 -    11.09: 0
       11.09 -    11.49: 0
       11.49 -    11.89: 1
  Dihedral angle restraints sorted by residual:
  " N   TYR     1 "
  " CA  TYR     1 "
  " CB  TYR     1 "
  " CG  TYR     1 "
      ideal   model   delta periodicty    weight residual
     180.00  170.12    9.88     3       4.44e-03 4.34e-01
  " CA  TYR     1 "
  " CB  TYR     1 "
  " CG  TYR     1 "
  " CD1 TYR     1 "
      ideal   model   delta periodicty    weight residual
      90.00   78.11   11.89     2       2.50e-03 3.53e-01
  target: 3.71348
    bond_residual_sum (n=12): 0.630997
    nonbonded_residual_sum (n=30): 0.143373
    angle_residual_sum (n=15): 0.662897
    dihedral_residual_sum (n=2): 0.787227
    chirality_residual_sum (n=1): 0.00143684
    planarity_residual_sum (n=1): 1.48755
  Time first energy calculation (mainly nonbonded setup): 0.00

geo_gly_bnz
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        1.23 -     1.29: 1
        1.29 -     1.35: 0
        1.35 -     1.41: 7
        1.41 -     1.47: 1
        1.47 -     1.53: 2
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  GLY     1 " - " C   GLY     1 " 1.516  1.527 -0.011 3.09e+03 3.98e-01
  " CD1 BNZ     2 " - " CE1 BNZ     2 " 1.382  1.394 -0.012 1.11e+03 1.67e-01
  " CD2 BNZ     2 " - " CE2 BNZ     2 " 1.382  1.393 -0.011 1.11e+03 1.31e-01
  " CE2 BNZ     2 " - " CZ  BNZ     2 " 1.378  1.386 -0.008 1.74e+03 1.09e-01
  " CG  BNZ     2 " - " CD1 BNZ     2 " 1.389  1.394 -0.005 2.27e+03 4.84e-02
  ... (remaining 6 not shown)
  Histogram of nonbonded interaction distances:
        1.53 -     2.15: 1
        2.15 -     2.78: 5
        2.78 -     3.41: 6
        3.41 -     4.03: 10
        4.03 -     4.66: 11
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  " CA  GLY     1 " - " CB  GLY     1 "  1.529 1.000
  " N   GLY     1 " - " CB  GLY     1 "  2.455 1.000
  " C   GLY     1 " - " CB  GLY     1 "  2.498 1.000
  " CA  GLY     1 " - " CG  BNZ     2 "  2.534 3.660
  " CD2 BNZ     2 " - " CE1 BNZ     2 "  2.772 2.427
  ... (remaining 28 not shown)
  Histogram of dihedral angle deviations from ideal:
        9.88 -    10.28: 1
       10.28 -    10.68: 0
       10.68 -    11.09: 0
       11.09 -    11.49: 0
       11.49 -    11.89: 1
  Dihedral angle restraints sorted by residual:
  " N   GLY     1 "
  " CA  GLY     1 "
  " CB  GLY     1 "
  " CG  BNZ     2 "
      ideal   model   delta periodicty    weight residual
     180.00  170.12    9.88     3       4.44e-03 4.34e-01
  " CA  GLY     1 "
  " CB  GLY     1 "
  " CG  BNZ     2 "
  " CD1 BNZ     2 "
      ideal   model   delta periodicty    weight residual
      90.00   78.11   11.89     2       2.50e-03 3.53e-01
  target: 32.4645
    bond_residual_sum (n=11): 0.970446
    nonbonded_residual_sum (n=33): 29.2389
    angle_residual_sum (n=13): 0.797076
    dihedral_residual_sum (n=2): 0.787227
    chirality_residual_sum (n=0): 0
    planarity_residual_sum (n=1): 0.670882
  Time first energy calculation (mainly nonbonded setup): 0.00

TODO: compare geometry restraints
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_pdb_interpretation.py
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/hydrogens/build_hydrogens.py
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/arg.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 12
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 12
      Number of chains: 1
        Number of residues, atoms: 1, 12
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.17, per 1000 atoms: 13.89

Residue name:  ARG%COO ARG
Missing hydrogen atoms:  ['HE', 'HD2', 'HD1', 'H', 'HG2', 'HG1', 'HH22', 'HH21', 'HH12', 'HH11', 'HA', 'HB1', 'HB2']

missing   HE: bond:   NE   HE bond distance = 0.970
          HE: angle:   HE   NE   CZ = 117.900
          HE: angle:   CD   NE   HE = 117.900
Building: HE  ...
missing  HD2: bond:   CD  HD2 bond distance = 0.970
         HD2: angle:  HD1   CD  HD2 = 110.000
         HD2: angle:  HD2   CD   NE = 108.000
         HD2: angle:   CG   CD  HD2 = 109.000
Building:  HD2  and  HD1
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing  HG2: bond:   CG  HG2 bond distance = 0.970
         HG2: angle:  HG1   CG  HG2 = 110.000
         HG2: angle:  HG2   CG   CD = 108.000
         HG2: angle:   CB   CG  HG2 = 109.000
Building:  HG2  and  HG1
missing HH22: bond:  NH2 HH22 bond distance = 0.860
        HH22: angle: HH21  NH2 HH22 = 120.000
        HH22: angle:   CZ  NH2 HH22 = 120.000
Building: HH22  ...
missing HH12: bond:  NH1 HH12 bond distance = 0.860
        HH12: angle: HH11  NH1 HH12 = 120.000
        HH12: angle:   CZ  NH1 HH12 = 120.000
Building: HH12  ...
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   CG = 108.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2

Still missing:  ARG ['H']
Build  12  from  13  % =  92.3076923077

('ARG', ['H'])
arg.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 24
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 24
      Number of chains: 1
        Number of residues, atoms: 1, 24
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.05, per 1000 atoms: 2.08
  Number of scatterers: 24
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       4      7.00
     C       6      6.00
     H      12      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.03 seconds
  Histogram of bond lengths:
        0.86 -     1.00: 10
        1.00 -     1.14: 2
        1.14 -     1.28: 2
        1.28 -     1.42: 3
        1.42 -     1.56: 6
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  ARG     1 " - "HA   ARG     1 " 0.980  1.062 -0.082 2.50e+03 1.69e+01
  " NE  ARG     1 " - " CZ  ARG     1 " 1.329  1.367 -0.038 5.10e+03 7.42e+00
  " CA  ARG     1 " - " N   ARG     1 " 1.458  1.507 -0.049 2.77e+03 6.52e+00
  " NE  ARG     1 " - "HE   ARG     1 " 0.970  1.010 -0.040 2.50e+03 4.09e+00
  " CB  ARG     1 " - " CA  ARG     1 " 1.530  1.559 -0.029 2.50e+03 2.14e+00
  ... (remaining 18 not shown)
  Histogram of nonbonded interaction distances:
        2.16 -     2.70: 28
        2.70 -     3.25: 34
        3.25 -     3.80: 33
        3.80 -     4.34: 28
        4.34 -     4.89: 30
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HD2  ARG     1 " - "HH12 ARG     1 "  2.158 2.400
  "HE   ARG     1 " - "HH21 ARG     1 "  2.266 2.400
  "HD1  ARG     1 " - "HG2  ARG     1 "  2.275 1.600
  "HE   ARG     1 " - "HD1  ARG     1 "  2.285 1.600
  "HH22 ARG     1 " - "HH11 ARG     1 "  2.294 2.400
  ... (remaining 148 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.15 -     5.55: 6
        5.55 -    10.96: 0
       10.96 -    16.37: 1
       16.37 -    21.78: 0
       21.78 -    27.18: 1
  Dihedral angle restraints sorted by residual:
  " OXT ARG     1 "
  " C   ARG     1 "
  " CA  ARG     1 "
  " N   ARG     1 "
      ideal   model   delta periodicty    weight residual
     160.00  132.82   27.18     2       1.11e-03 8.21e-01
  " CB  ARG     1 "
  " CG  ARG     1 "
  " CD  ARG     1 "
  " NE  ARG     1 "
      ideal   model   delta periodicty    weight residual
     180.00   71.06  -11.06     3       4.44e-03 5.44e-01
  " CG  ARG     1 "
  " CB  ARG     1 "
  " CA  ARG     1 "
  " N   ARG     1 "
      ideal   model   delta periodicty    weight residual
      60.00   58.02    1.98     3       4.44e-03 1.74e-02
  ... (remaining 5 not shown)
  target: 60.28
    bond_residual_sum (n=23): 43.5818
    nonbonded_residual_sum (n=153): 1.14145
    angle_residual_sum (n=39): 13.8295
    dihedral_residual_sum (n=8): 1.39834
    chirality_residual_sum (n=1): 0.245561
    planarity_residual_sum (n=2): 0.0833694
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 60.28
  bond_residual_sum (n=23): 43.5818
  nonbonded_residual_sum (n=153): 1.14145
  angle_residual_sum (n=39): 13.8295
  dihedral_residual_sum (n=8): 1.39834
  chirality_residual_sum (n=1): 0.245561
  planarity_residual_sum (n=2): 0.0833694
  norm of gradients: 781.811

Energies after minimization:
target: 4.23207
  bond_residual_sum (n=23): 0.058584
  nonbonded_residual_sum (n=153): 3.00516
  angle_residual_sum (n=39): 0.93043
  dihedral_residual_sum (n=8): 0.22035
  chirality_residual_sum (n=1): 0.0173148
  planarity_residual_sum (n=2): 0.000229682
  norm of gradients: 2.27248e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/lys.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 10
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 10
      Number of chains: 1
        Number of residues, atoms: 1, 10
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.05, per 1000 atoms: 5.00

Residue name:  LYS%COO LYS
Missing hydrogen atoms:  ['HE2', 'HD2', 'HD1', 'H', 'HG2', 'HG1', 'HZ1', 'HZ3', 'HZ2', 'HE1', 'HA', 'HB1', 'HB2']

missing  HE2: bond:   CE  HE2 bond distance = 0.970
         HE2: angle:  HE1   CE  HE2 = 110.000
         HE2: angle:  HE2   CE   NZ = 108.000
         HE2: angle:   CD   CE  HE2 = 109.000
Building:  HE2  and  HE1
missing  HD2: bond:   CD  HD2 bond distance = 0.970
         HD2: angle:  HD1   CD  HD2 = 110.000
         HD2: angle:  HD2   CD   CE = 108.000
         HD2: angle:   CG   CD  HD2 = 109.000
Building:  HD2  and  HD1
Building:  HD2  and  HD1
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing  HG2: bond:   CG  HG2 bond distance = 0.970
         HG2: angle:  HG1   CG  HG2 = 110.000
         HG2: angle:  HG2   CG   CD = 108.000
         HG2: angle:   CB   CG  HG2 = 109.000
Building:  HG2  and  HG1
missing  HZ1: bond:   NZ  HZ1 bond distance = 0.960
         HZ1: angle:  HZ1   NZ  HZ2 = 109.000
         HZ1: angle:  HZ1   NZ  HZ3 = 109.000
         HZ1: angle:   CE   NZ  HZ1 = 110.000
Building: HZ1  ...
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   CG = 108.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2
Building: HB1  ...

Still missing:  LYS ['H']
Build  12  from  13  % =  92.3076923077

('LYS', ['H'])
lys.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 25
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 25
      Number of chains: 1
        Number of residues, atoms: 1, 23
          Unexpected atoms: {'LYS%COO,HB3': 1}
          Duplicate atoms: {'LYS%COO,HB2': 1, 'LYS%COO,HB1': 1}
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Number of atoms with unknown scattering type symbols: 3
    "HB1  LYS     1 "
    "HB2  LYS     1 "
    "HB3  LYS     1 "
  Number of atoms with unknown nonbonded energy type symbols: 3
    "HB1  LYS     1 "
    "HB2  LYS     1 "
    "HB3  LYS     1 "
  Time building chain proxies: 0.05, per 1000 atoms: 2.00
  Number of scatterers: 25
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     O       2      8.00
     N       2      7.00
     C       6      6.00
     H      12      1.00
     ?       3      0.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.00 seconds
  Histogram of bond lengths:
        0.96 -     1.08: 12
        1.08 -     1.20: 0
        1.20 -     1.32: 2
        1.32 -     1.44: 0
        1.44 -     1.55: 7
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  LYS     1 " - " N   LYS     1 " 1.458  1.506 -0.048 2.77e+03 6.37e+00
  " CA  LYS     1 " - "HA   LYS     1 " 0.980  1.020 -0.040 2.50e+03 4.08e+00
  " CB  LYS     1 " - " CA  LYS     1 " 1.530  1.555 -0.025 2.50e+03 1.52e+00
  " C   LYS     1 " - " OXT LYS     1 " 1.231  1.250 -0.019 2.50e+03 8.82e-01
  " C   LYS     1 " - " O   LYS     1 " 1.231  1.249 -0.018 2.50e+03 8.33e-01
  ... (remaining 16 not shown)
  Histogram of nonbonded interaction distances:
        0.75 -     1.57: 9
        1.57 -     2.39: 25
        2.39 -     3.21: 65
        3.21 -     4.03: 44
        4.03 -     4.85: 42
  Warning: very small nonbonded interaction distances.
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HB1  LYS     1 " - "HB2  LYS     1 "  0.754 1.000
  "HB2  LYS     1 " - "HB1  LYS     1 "  0.795 1.000
  " CB  LYS     1 " - "HB1  LYS     1 "  0.970 1.000
  " CB  LYS     1 " - "HB2  LYS     1 "  0.970 1.000
  " CB  LYS     1 " - "HB3  LYS     1 "  0.971 1.000
  ... (remaining 180 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.22 -     7.96: 1
        7.96 -    15.70: 3
       15.70 -    23.45: 0
       23.45 -    31.19: 1
       31.19 -    38.93: 1
  Dihedral angle restraints sorted by residual:
  " CD  LYS     1 "
  " CE  LYS     1 "
  " NZ  LYS     1 "
  "HZ3  LYS     1 "
      ideal   model   delta periodicty    weight residual
      60.00  141.07   38.93     3       1.11e-03 1.68e+00
  " OXT LYS     1 "
  " C   LYS     1 "
  " CA  LYS     1 "
  " N   LYS     1 "
      ideal   model   delta periodicty    weight residual
     160.00  -49.77   29.77     2       1.11e-03 9.85e-01
  " CA  LYS     1 "
  " CB  LYS     1 "
  " CG  LYS     1 "
  " CD  LYS     1 "
      ideal   model   delta periodicty    weight residual
     180.00  -73.50   13.50     3       4.44e-03 8.10e-01
  ... (remaining 3 not shown)
  target: 27.6376
    bond_residual_sum (n=21): 14.692
    nonbonded_residual_sum (n=185): 0.172916
    angle_residual_sum (n=39): 7.55969
    dihedral_residual_sum (n=6): 4.52202
    chirality_residual_sum (n=1): 0.690449
    planarity_residual_sum (n=1): 0.000506488
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 27.6376
  bond_residual_sum (n=21): 14.692
  nonbonded_residual_sum (n=185): 0.172916
  angle_residual_sum (n=39): 7.55969
  dihedral_residual_sum (n=6): 4.52202
  chirality_residual_sum (n=1): 0.690449
  planarity_residual_sum (n=1): 0.000506488
  norm of gradients: 484.186

Energies after minimization:
target: 1.47913
  bond_residual_sum (n=21): 0.0112115
  nonbonded_residual_sum (n=185): 0.626626
  angle_residual_sum (n=39): 0.419968
  dihedral_residual_sum (n=6): 0.397742
  chirality_residual_sum (n=1): 0.0235834
  planarity_residual_sum (n=1): 1.71391e-15
  norm of gradients: 1.43469e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ala.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 6
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 6
      Number of chains: 1
        Number of residues, atoms: 1, 6
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 5.56

Residue name:  ALA%COO ALA
Missing hydrogen atoms:  ['H', 'HA', 'HB1', 'HB3', 'HB2']

missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.960
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB  HB3 = 110.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2
Building:  HB1  and  HB2
Building:  HB1  and  HB2
Building: HB1  ...

Still missing:  ALA ['H']
Build  4  from  5  % =  80.0

('ALA', ['H'])
ala.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 10
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 10
      Number of chains: 1
        Number of residues, atoms: 1, 10
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.02, per 1000 atoms: 1.67
  Number of scatterers: 10
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       1      7.00
     C       3      6.00
     H       4      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.96 -     1.07: 4
        1.07 -     1.19: 0
        1.19 -     1.30: 2
        1.30 -     1.42: 0
        1.42 -     1.53: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  ALA     1 " - "HA   ALA     1 " 0.980  1.050 -0.070 2.50e+03 1.23e+01
  " CA  ALA     1 " - " N   ALA     1 " 1.458  1.503 -0.045 2.77e+03 5.55e+00
  " C   ALA     1 " - " OXT ALA     1 " 1.231  1.250 -0.019 2.50e+03 9.41e-01
  " C   ALA     1 " - " O   ALA     1 " 1.231  1.249 -0.018 2.50e+03 7.81e-01
  " C   ALA     1 " - " CA  ALA     1 " 1.525  1.534 -0.009 2.27e+03 1.75e-01
  ... (remaining 4 not shown)
  Histogram of nonbonded interaction distances:
        2.30 -     2.68: 5
        2.68 -     3.05: 5
        3.05 -     3.43: 6
        3.43 -     3.81: 3
        3.81 -     4.19: 2
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HA   ALA     1 " - "HB3  ALA     1 "  2.298 1.600
  " OXT ALA     1 " - "HA   ALA     1 "  2.457 1.813
  "HA   ALA     1 " - "HB1  ALA     1 "  2.473 1.600
  " N   ALA     1 " - "HB1  ALA     1 "  2.586 1.867
  " C   ALA     1 " - "HB2  ALA     1 "  2.615 1.967
  ... (remaining 16 not shown)
  Histogram of dihedral angle deviations from ideal:
       16.71 -    19.19: 1
       19.19 -    21.67: 0
       21.67 -    24.15: 0
       24.15 -    26.63: 0
       26.63 -    29.11: 1
  Dihedral angle restraints sorted by residual:
  " N   ALA     1 "
  " CB  ALA     1 "
  " CA  ALA     1 "
  "HB3  ALA     1 "
      ideal   model   delta periodicty    weight residual
     -60.00  163.29   16.71     3       4.44e-03 1.24e+00
  " OXT ALA     1 "
  " C   ALA     1 "
  " CA  ALA     1 "
  " N   ALA     1 "
      ideal   model   delta periodicty    weight residual
     160.00  130.89   29.11     2       1.11e-03 9.42e-01
  target: 28.6918
    bond_residual_sum (n=9): 19.9062
    nonbonded_residual_sum (n=21): 0
    angle_residual_sum (n=15): 6.41999
    dihedral_residual_sum (n=2): 2.18223
    chirality_residual_sum (n=1): 0.183373
    planarity_residual_sum (n=1): 1.80044e-05
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 28.6918
  bond_residual_sum (n=9): 19.9062
  nonbonded_residual_sum (n=21): 0
  angle_residual_sum (n=15): 6.41999
  dihedral_residual_sum (n=2): 2.18223
  chirality_residual_sum (n=1): 0.183373
  planarity_residual_sum (n=1): 1.80044e-05
  norm of gradients: 591.226

Energies after minimization:
target: 0.306869
  bond_residual_sum (n=9): 0.00245699
  nonbonded_residual_sum (n=21): 0
  angle_residual_sum (n=15): 0.285572
  dihedral_residual_sum (n=2): 7.39733e-13
  chirality_residual_sum (n=1): 0.0188403
  planarity_residual_sum (n=1): 1.90922e-16
  norm of gradients: 7.66112e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/gly.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 5
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 5
      Number of chains: 1
        Number of residues, atoms: 1, 5
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.02, per 1000 atoms: 3.33

Residue name:  GLY%COO GLY
Missing hydrogen atoms:  ['H', 'HA2', 'HA1']

missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing  HA2: bond:   CA  HA2 bond distance = 0.970
         HA2: angle:  HA1   CA  HA2 = 109.000
         HA2: angle:  HA2   CA    C = 109.000
         HA2: angle:    N   CA  HA2 = 110.000
Building: HA1 and HA2

Still missing:  GLY ['H']
Build  2  from  3  % =  66.6666666667

('GLY', ['H'])
gly.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 7
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 7
      Number of chains: 1
        Number of residues, atoms: 1, 7
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Number of resolved scattering type symbol conflicts: 2
  Time building chain proxies: 0.02, per 1000 atoms: 2.38
  Number of scatterers: 7
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       1      7.00
     C       2      6.00
     H       2      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.97 -     1.08: 2
        1.08 -     1.19: 0
        1.19 -     1.30: 2
        1.30 -     1.41: 0
        1.41 -     1.52: 2
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  GLY     1 " - " N   GLY     1 " 1.451  1.491 -0.040 3.91e+03 6.31e+00
  " C   GLY     1 " - " O   GLY     1 " 1.231  1.250 -0.019 2.50e+03 8.56e-01
  " OXT GLY     1 " - " C   GLY     1 " 1.231  1.249 -0.018 2.50e+03 7.95e-01
  " C   GLY     1 " - " CA  GLY     1 " 1.516  1.524 -0.008 3.09e+03 2.10e-01
  " CA  GLY     1 " - "HA2  GLY     1 " 0.970  0.970  0.000 2.50e+03 4.41e-04
  " CA  GLY     1 " - "HA1  GLY     1 " 0.970  0.970 -0.000 2.50e+03 3.54e-05
  Histogram of nonbonded interaction distances:
        2.43 -     2.63: 1
        2.63 -     2.83: 1
        2.83 -     3.03: 2
        3.03 -     3.22: 1
        3.22 -     3.42: 1
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  " OXT GLY     1 " - "HA2  GLY     1 "  2.435 1.813
  " O   GLY     1 " - "HA1  GLY     1 "  2.646 1.813
  " O   GLY     1 " - " N   GLY     1 "  2.924 2.080
  " OXT GLY     1 " - "HA1  GLY     1 "  2.983 1.813
  " O   GLY     1 " - "HA2  GLY     1 "  3.158 1.813
  " OXT GLY     1 " - " N   GLY     1 "  3.421 2.080
  Histogram of dihedral angle deviations from ideal:
       39.17 -    39.17: 1
       39.17 -    39.17: 0
       39.17 -    39.17: 0
       39.17 -    39.17: 0
       39.17 -    39.17: 0
  Dihedral angle restraints sorted by residual:
  " OXT GLY     1 "
  " C   GLY     1 "
  " CA  GLY     1 "
  " N   GLY     1 "
      ideal   model   delta periodicty    weight residual
     160.00  120.83   39.17     2       1.11e-03 1.70e+00
  target: 16.1071
    bond_residual_sum (n=6): 8.17073
    nonbonded_residual_sum (n=6): 0
    angle_residual_sum (n=9): 6.23143
    dihedral_residual_sum (n=1): 1.7049
    chirality_residual_sum (n=0): 0
    planarity_residual_sum (n=1): 2.26356e-05
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 16.1071
  bond_residual_sum (n=6): 8.17073
  nonbonded_residual_sum (n=6): 0
  angle_residual_sum (n=9): 6.23143
  dihedral_residual_sum (n=1): 1.7049
  chirality_residual_sum (n=0): 0
  planarity_residual_sum (n=1): 2.26356e-05
  norm of gradients: 488.772

Energies after minimization:
target: 0.13971
  bond_residual_sum (n=6): 2.75059e-15
  nonbonded_residual_sum (n=6): 0
  angle_residual_sum (n=9): 0.13971
  dihedral_residual_sum (n=1): 1.01833e-14
  chirality_residual_sum (n=0): 0
  planarity_residual_sum (n=1): 5.18161e-16
  norm of gradients: 8.48673e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/his.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 11
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 11
      Number of chains: 1
        Number of residues, atoms: 1, 11
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.05, per 1000 atoms: 4.55

Residue name:  HIS%COO HIS
Missing hydrogen atoms:  ['HE2', 'HE1', 'HD1', 'H', 'HD2', 'HA', 'HB1', 'HB2']

missing  HE2: bond:  NE2  HE2 bond distance = 0.860
         HE2: angle:  HE2  NE2  CD2 = 125.500
         HE2: angle:  CE1  NE2  HE2 = 125.500
Building: HE2  ...
missing  HE1: bond:  CE1  HE1 bond distance = 0.930
         HE1: angle:  HE1  CE1  NE2 = 125.800
         HE1: angle:  ND1  CE1  HE1 = 125.800
Building: HE1  ...
missing  HD1: bond:  ND1  HD1 bond distance = 0.860
         HD1: angle:  HD1  ND1  CE1 = 125.350
         HD1: angle:   CG  ND1  HD1 = 125.350
Building: HD1  ...
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing  HD2: bond:  CD2  HD2 bond distance = 0.930
         HD2: angle:  NE2  CD2  HD2 = 126.400
         HD2: angle:   CG  CD2  HD2 = 126.400
Building: HD2  ...
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   CG = 108.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2

Still missing:  HIS ['H']
Build  7  from  8  % =  87.5

('HIS', ['H'])
his.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 18
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 18
      Number of chains: 1
        Number of residues, atoms: 1, 18
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 1.85
  Number of scatterers: 18
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       3      7.00
     C       6      6.00
     H       7      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.00 seconds
  Histogram of bond lengths:
        0.86 -     1.00: 6
        1.00 -     1.14: 1
        1.14 -     1.28: 2
        1.28 -     1.42: 5
        1.42 -     1.56: 4
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  HIS     1 " - " N   HIS     1 " 1.458  1.505 -0.047 2.77e+03 6.20e+00
  " CA  HIS     1 " - "HA   HIS     1 " 0.980  1.028 -0.048 2.50e+03 5.66e+00
  " CB  HIS     1 " - " CA  HIS     1 " 1.530  1.557 -0.027 2.50e+03 1.76e+00
  " C   HIS     1 " - " OXT HIS     1 " 1.231  1.250 -0.019 2.50e+03 9.07e-01
  " C   HIS     1 " - " O   HIS     1 " 1.231  1.249 -0.018 2.50e+03 7.83e-01
  ... (remaining 13 not shown)
  Histogram of nonbonded interaction distances:
        2.36 -     2.87: 14
        2.87 -     3.38: 21
        3.38 -     3.88: 22
        3.88 -     4.39: 12
        4.39 -     4.90: 18
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HE1  HIS     1 " - "HD1  HIS     1 "  2.363 1.600
  "HE2  HIS     1 " - "HE1  HIS     1 "  2.364 1.600
  "HE2  HIS     1 " - "HD2  HIS     1 "  2.426 1.600
  " OXT HIS     1 " - "HA   HIS     1 "  2.462 1.813
  "HD1  HIS     1 " - "HB1  HIS     1 "  2.486 2.400
  ... (remaining 82 not shown)
  Histogram of dihedral angle deviations from ideal:
       19.37 -    21.37: 2
       21.37 -    23.36: 0
       23.36 -    25.35: 0
       25.35 -    27.35: 0
       27.35 -    29.34: 1
  Dihedral angle restraints sorted by residual:
  " CG  HIS     1 "
  " CB  HIS     1 "
  " CA  HIS     1 "
  " N   HIS     1 "
      ideal   model   delta periodicty    weight residual
     180.00 -160.63  -19.37     3       4.44e-03 1.67e+00
  " CA  HIS     1 "
  " CB  HIS     1 "
  " CG  HIS     1 "
  " ND1 HIS     1 "
      ideal   model   delta periodicty    weight residual
      90.00  110.09  -20.09     2       2.50e-03 1.01e+00
  " OXT HIS     1 "
  " C   HIS     1 "
  " CA  HIS     1 "
  " N   HIS     1 "
      ideal   model   delta periodicty    weight residual
     160.00  130.66   29.34     2       1.11e-03 9.57e-01
  target: 27.8229
    bond_residual_sum (n=18): 16.2986
    nonbonded_residual_sum (n=87): 7.16918e-05
    angle_residual_sum (n=30): 7.23089
    dihedral_residual_sum (n=3): 3.63384
    chirality_residual_sum (n=1): 0.646547
    planarity_residual_sum (n=2): 0.0129392
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 27.8229
  bond_residual_sum (n=18): 16.2986
  nonbonded_residual_sum (n=87): 7.16918e-05
  angle_residual_sum (n=30): 7.23089
  dihedral_residual_sum (n=3): 3.63384
  chirality_residual_sum (n=1): 0.646547
  planarity_residual_sum (n=2): 0.0129392
  norm of gradients: 494.121

Energies after minimization:
target: 0.340824
  bond_residual_sum (n=18): 0.00284261
  nonbonded_residual_sum (n=87): 0.038253
  angle_residual_sum (n=30): 0.253362
  dihedral_residual_sum (n=3): 0.0251818
  chirality_residual_sum (n=1): 0.0211127
  planarity_residual_sum (n=2): 7.20955e-05
  norm of gradients: 1.45971e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ile.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 9
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 9
      Number of chains: 1
        Number of residues, atoms: 1, 9
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.05, per 1000 atoms: 5.56

Residue name:  ILE%COO ILE
Missing hydrogen atoms:  ['HG22', 'H', 'HG21', 'HG11', 'HG12', 'HD13', 'HB', 'HD12', 'HD11', 'HA', 'HG23']

missing HG22: bond:  CG2 HG22 bond distance = 0.960
        HG22: angle: HG21  CG2 HG22 = 110.000
        HG22: angle: HG22  CG2 HG23 = 110.000
        HG22: angle:   CB  CG2 HG22 = 109.000
Building: HG22  ...
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing HG11: bond:  CG1 HG11 bond distance = 0.970
        HG11: angle: HG11  CG1 HG12 = 110.000
        HG11: angle: HG11  CG1  CD1 = 108.000
        HG11: angle:   CB  CG1 HG11 = 109.000
Building: HG11  ...
missing HD13: bond:  CD1 HD13 bond distance = 0.960
        HD13: angle: HD12  CD1 HD13 = 110.000
        HD13: angle: HD11  CD1 HD13 = 110.000
        HD13: angle:  CG1  CD1 HD13 = 109.000
Building: HD13  ...
missing   HB: bond:   CB   HB bond distance = 0.970
          HB: angle:   HB   CB  CG1 = 109.000
          HB: angle:   HB   CB  CG2 = 109.000
          HB: angle:   CA   CB   HB = 109.000
Building:  HB
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA

Still missing:  ILE ['H']
Build  10  from  11  % =  90.9090909091

('ILE', ['H'])
ile.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 20
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 20
      Number of chains: 1
        Number of residues, atoms: 1, 20
          Unexpected atoms: {'ILE%COO,HG13': 1}
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Number of atoms with unknown scattering type symbols: 1
    "HG13 ILE     1 "
  Number of atoms with unknown nonbonded energy type symbols: 1
    "HG13 ILE     1 "
  Time building chain proxies: 0.03, per 1000 atoms: 1.67
  Number of scatterers: 20
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     O       2      8.00
     N       1      7.00
     C       6      6.00
     H      10      1.00
     ?       1      0.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.96 -     1.09: 9
        1.09 -     1.21: 1
        1.21 -     1.34: 2
        1.34 -     1.46: 0
        1.46 -     1.59: 6
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  ILE     1 " - "HA   ILE     1 " 0.980  1.117 -0.137 2.50e+03 4.71e+01
  " CB  ILE     1 " - "HB   ILE     1 " 0.970  1.035 -0.065 2.50e+03 1.07e+01
  " CA  ILE     1 " - " N   ILE     1 " 1.458  1.506 -0.048 2.77e+03 6.33e+00
  " CB  ILE     1 " - " CA  ILE     1 " 1.540  1.588 -0.048 1.37e+03 3.18e+00
  " CB  ILE     1 " - " CG1 ILE     1 " 1.530  1.565 -0.035 2.50e+03 3.08e+00
  ... (remaining 13 not shown)
  Histogram of nonbonded interaction distances:
        0.97 -     1.74: 6
        1.74 -     2.50: 8
        2.50 -     3.27: 44
        3.27 -     4.04: 42
        4.04 -     4.80: 31
  Warning: very small nonbonded interaction distances.
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  " CG1 ILE     1 " - "HG13 ILE     1 "  0.970 1.000
  "HG12 ILE     1 " - "HD11 ILE     1 "  1.196 1.600
  "HG12 ILE     1 " - "HD12 ILE     1 "  1.284 1.600
  "HG12 ILE     1 " - "HD13 ILE     1 "  1.320 1.600
  "HG12 ILE     1 " - "HG13 ILE     1 "  1.577 1.000
  ... (remaining 126 not shown)
  Histogram of dihedral angle deviations from ideal:
        1.23 -     9.85: 1
        9.85 -    18.48: 2
       18.48 -    27.10: 1
       27.10 -    35.72: 0
       35.72 -    44.34: 1
  Dihedral angle restraints sorted by residual:
  " CB  ILE     1 "
  " CD1 ILE     1 "
  " CG1 ILE     1 "
  "HD13 ILE     1 "
      ideal   model   delta periodicty    weight residual
     -60.00  104.34  -44.34     3       1.11e-03 2.18e+00
  " CA  ILE     1 "
  " CB  ILE     1 "
  " CG1 ILE     1 "
  " CD1 ILE     1 "
      ideal   model   delta periodicty    weight residual
     180.00   74.80  -14.80     3       4.44e-03 9.73e-01
  " N   ILE     1 "
  " CB  ILE     1 "
  " CA  ILE     1 "
  " CG2 ILE     1 "
      ideal   model   delta periodicty    weight residual
    -180.00   73.35  -13.35     3       4.44e-03 7.92e-01
  ... (remaining 2 not shown)
  target: 1250.34
    bond_residual_sum (n=18): 73.4561
    nonbonded_residual_sum (n=131): 1.34084
    angle_residual_sum (n=33): 1170.92
    dihedral_residual_sum (n=5): 4.36609
    chirality_residual_sum (n=2): 0.254482
    planarity_residual_sum (n=1): 6.19818e-05
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 1250.34
  bond_residual_sum (n=18): 73.4561
  nonbonded_residual_sum (n=131): 1.34084
  angle_residual_sum (n=33): 1170.92
  dihedral_residual_sum (n=5): 4.36609
  chirality_residual_sum (n=2): 0.254482
  planarity_residual_sum (n=1): 6.19818e-05
  norm of gradients: 1974.6

Energies after minimization:
target: 469.241
  bond_residual_sum (n=18): 0.136466
  nonbonded_residual_sum (n=131): 3.65054
  angle_residual_sum (n=33): 463.796
  dihedral_residual_sum (n=5): 1.64004
  chirality_residual_sum (n=2): 0.0170714
  planarity_residual_sum (n=1): 0.000798468
  norm of gradients: 3.15514e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/leu.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 9
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 9
      Number of chains: 1
        Number of residues, atoms: 1, 9
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.05, per 1000 atoms: 5.56

Residue name:  LEU%COO LEU
Missing hydrogen atoms:  ['HD22', 'HD23', 'HD21', 'H', 'HD13', 'HD12', 'HD11', 'HA', 'HB1', 'HG', 'HB2']

missing HD22: bond:  CD2 HD22 bond distance = 0.960
        HD22: angle: HD21  CD2 HD22 = 110.000
        HD22: angle: HD22  CD2 HD23 = 110.000
        HD22: angle:   CG  CD2 HD22 = 109.000
Building: HD22  ...
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing HD13: bond:  CD1 HD13 bond distance = 0.960
        HD13: angle: HD12  CD1 HD13 = 110.000
        HD13: angle: HD11  CD1 HD13 = 110.000
        HD13: angle:   CG  CD1 HD13 = 109.000
Building: HD13  ...
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   CG = 108.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2
Building: HB1  ...
missing   HG: bond:   CG   HG bond distance = 0.970
          HG: angle:   HG   CG  CD1 = 108.000
          HG: angle:   HG   CG  CD2 = 108.000
          HG: angle:   CB   CG   HG = 109.000
Building:  HG

Still missing:  LEU ['H']
Build  10  from  11  % =  90.9090909091

('LEU', ['H'])
leu.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 22
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 22
      Number of chains: 1
        Number of residues, atoms: 1, 20
          Unexpected atoms: {'LEU%COO,HB3': 1}
          Duplicate atoms: {'LEU%COO,HB1': 1, 'LEU%COO,HB2': 1}
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Number of resolved scattering type symbol conflicts: 10
  Number of atoms with unknown nonbonded energy type symbols: 3
    "HB1  LEU     1 "
    "HB2  LEU     1 "
    "HB3  LEU     1 "
  Time building chain proxies: 0.03, per 1000 atoms: 1.52
  Number of scatterers: 22
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       1      7.00
     C       9      6.00
     H      10      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.00 seconds
  Histogram of bond lengths:
        0.96 -     1.08: 10
        1.08 -     1.20: 0
        1.20 -     1.32: 2
        1.32 -     1.44: 0
        1.44 -     1.56: 6
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CG  LEU     1 " - "HG   LEU     1 " 0.970  1.055 -0.085 2.50e+03 1.81e+01
  " CA  LEU     1 " - "HA   LEU     1 " 0.980  1.032 -0.052 2.50e+03 6.72e+00
  " CA  LEU     1 " - " N   LEU     1 " 1.458  1.503 -0.045 2.77e+03 5.52e+00
  " CB  LEU     1 " - " CG  LEU     1 " 1.530  1.565 -0.035 2.50e+03 2.99e+00
  " CB  LEU     1 " - " CA  LEU     1 " 1.530  1.563 -0.033 2.50e+03 2.68e+00
  ... (remaining 13 not shown)
  Histogram of nonbonded interaction distances:
        0.02 -     0.98: 6
        0.98 -     1.94: 10
        1.94 -     2.91: 57
        2.91 -     3.87: 63
        3.87 -     4.83: 30
  Warning: very small nonbonded interaction distances.
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HB1  LEU     1 " - "HB2  LEU     1 "  0.021 1.000
  "HB2  LEU     1 " - "HB3  LEU     1 "  0.143 1.000
  " CG  LEU     1 " - "HB1  LEU     1 "  0.630 1.000
  " CB  LEU     1 " - "HB2  LEU     1 "  0.970 1.000
  " CB  LEU     1 " - "HB3  LEU     1 "  0.970 1.000
  ... (remaining 161 not shown)
  Histogram of dihedral angle deviations from ideal:
        1.70 -     7.51: 1
        7.51 -    13.31: 0
       13.31 -    19.11: 1
       19.11 -    24.92: 1
       24.92 -    30.72: 2
  Dihedral angle restraints sorted by residual:
  " CA  LEU     1 "
  " CB  LEU     1 "
  " CG  LEU     1 "
  " CD2 LEU     1 "
      ideal   model   delta periodicty    weight residual
     180.00   82.11  -22.11     3       4.44e-03 2.17e+00
  " CB  LEU     1 "
  " CG  LEU     1 "
  " CD2 LEU     1 "
  "HD23 LEU     1 "
      ideal   model   delta periodicty    weight residual
      60.00  149.28   30.72     3       1.11e-03 1.05e+00
  " OXT LEU     1 "
  " C   LEU     1 "
  " CA  LEU     1 "
  " N   LEU     1 "
      ideal   model   delta periodicty    weight residual
     160.00  130.57   29.43     2       1.11e-03 9.62e-01
  ... (remaining 2 not shown)
  target: 82.0173
    bond_residual_sum (n=18): 38.4452
    nonbonded_residual_sum (n=166): 24.1
    angle_residual_sum (n=33): 14.3639
    dihedral_residual_sum (n=5): 4.4702
    chirality_residual_sum (n=2): 0.637222
    planarity_residual_sum (n=1): 0.000879497
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 82.0173
  bond_residual_sum (n=18): 38.4452
  nonbonded_residual_sum (n=166): 24.1
  angle_residual_sum (n=33): 14.3639
  dihedral_residual_sum (n=5): 4.4702
  chirality_residual_sum (n=2): 0.637222
  planarity_residual_sum (n=1): 0.000879497
  norm of gradients: 807.368

Energies after minimization:
target: 4.15158
  bond_residual_sum (n=18): 0.0497747
  nonbonded_residual_sum (n=166): 1.89993
  angle_residual_sum (n=33): 1.12896
  dihedral_residual_sum (n=5): 1.0388
  chirality_residual_sum (n=2): 0.0341183
  planarity_residual_sum (n=1): 1.09636e-14
  norm of gradients: 1.86757e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/phe.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 12
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 12
      Number of chains: 1
        Number of residues, atoms: 1, 12
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.05, per 1000 atoms: 4.17

Residue name:  PHE%COO PHE
Missing hydrogen atoms:  ['HZ', 'HE2', 'HE1', 'HD1', 'H', 'HD2', 'HA', 'HB1', 'HB2']

missing   HZ: bond:   CZ   HZ bond distance = 0.930
          HZ: angle:   HZ   CZ  CE2 = 120.000
          HZ: angle:  CE1   CZ   HZ = 120.000
Building: HZ  ...
missing  HE2: bond:  CE2  HE2 bond distance = 0.930
         HE2: angle:  HE2  CE2  CD2 = 120.000
         HE2: angle:   CZ  CE2  HE2 = 120.000
Building: HE2  ...
missing  HE1: bond:  CE1  HE1 bond distance = 0.930
         HE1: angle:  HE1  CE1   CZ = 120.000
         HE1: angle:  CD1  CE1  HE1 = 120.000
Building: HE1  ...
missing  HD1: bond:  CD1  HD1 bond distance = 0.930
         HD1: angle:  HD1  CD1  CE1 = 119.650
         HD1: angle:   CG  CD1  HD1 = 119.650
Building: HD1  ...
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing  HD2: bond:  CD2  HD2 bond distance = 0.930
         HD2: angle:   CG  CD2  HD2 = 119.650
         HD2: angle:  CE2  CD2  HD2 = 119.650
Building: HD2  ...
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   CG = 108.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2

Still missing:  PHE ['H']
Build  8  from  9  % =  88.8888888889

('PHE', ['H'])
phe.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 20
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 20
      Number of chains: 1
        Number of residues, atoms: 1, 20
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.05, per 1000 atoms: 2.50
  Number of scatterers: 20
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       1      7.00
     C       9      6.00
     H       8      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.92 -     1.05: 8
        1.05 -     1.17: 0
        1.17 -     1.29: 2
        1.29 -     1.41: 1
        1.41 -     1.53: 9
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  PHE     1 " - " N   PHE     1 " 1.458  1.491 -0.033 2.77e+03 3.05e+00
  " CD2 PHE     1 " - " CE2 PHE     1 " 1.382  1.430 -0.048 1.11e+03 2.53e+00
  " CD1 PHE     1 " - " CE1 PHE     1 " 1.382  1.430 -0.048 1.11e+03 2.51e+00
  " CG  PHE     1 " - " CD1 PHE     1 " 1.384  1.414 -0.030 2.27e+03 2.04e+00
  " CA  PHE     1 " - "HA   PHE     1 " 0.980  1.008 -0.028 2.50e+03 1.92e+00
  ... (remaining 15 not shown)
  Histogram of nonbonded interaction distances:
        2.34 -     2.84: 20
        2.84 -     3.35: 24
        3.35 -     3.85: 16
        3.85 -     4.35: 11
        4.35 -     4.85: 26
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HD2  PHE     1 " - "HB2  PHE     1 "  2.341 2.400
  "HZ   PHE     1 " - "HE1  PHE     1 "  2.353 1.600
  "HZ   PHE     1 " - "HE2  PHE     1 "  2.353 1.600
  "HE1  PHE     1 " - "HD1  PHE     1 "  2.354 1.600
  "HE2  PHE     1 " - "HD2  PHE     1 "  2.354 1.600
  ... (remaining 92 not shown)
  Histogram of dihedral angle deviations from ideal:
        1.50 -     9.03: 1
        9.03 -    16.57: 0
       16.57 -    24.10: 1
       24.10 -    31.64: 0
       31.64 -    39.17: 1
  Dihedral angle restraints sorted by residual:
  " OXT PHE     1 "
  " C   PHE     1 "
  " CA  PHE     1 "
  " N   PHE     1 "
      ideal   model   delta periodicty    weight residual
     160.00  120.83   39.17     2       1.11e-03 1.70e+00
  " CA  PHE     1 "
  " CB  PHE     1 "
  " CG  PHE     1 "
  " CD1 PHE     1 "
      ideal   model   delta periodicty    weight residual
      90.00   70.30   19.70     2       2.50e-03 9.71e-01
  " CG  PHE     1 "
  " CB  PHE     1 "
  " CA  PHE     1 "
  " N   PHE     1 "
      ideal   model   delta periodicty    weight residual
     180.00  -61.50    1.50     3       4.44e-03 9.94e-03
  target: 29.5184
    bond_residual_sum (n=20): 19.3992
    nonbonded_residual_sum (n=97): 0.507782
    angle_residual_sum (n=33): 6.61389
    dihedral_residual_sum (n=3): 2.68534
    chirality_residual_sum (n=1): 0.311507
    planarity_residual_sum (n=2): 0.000673786
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 29.5184
  bond_residual_sum (n=20): 19.3992
  nonbonded_residual_sum (n=97): 0.507782
  angle_residual_sum (n=33): 6.61389
  dihedral_residual_sum (n=3): 2.68534
  chirality_residual_sum (n=1): 0.311507
  planarity_residual_sum (n=2): 0.000673786
  norm of gradients: 454.865

Energies after minimization:
target: 0.3209
  bond_residual_sum (n=20): 0.0119223
  nonbonded_residual_sum (n=97): 0.0182031
  angle_residual_sum (n=33): 0.26802
  dihedral_residual_sum (n=3): 0.00366807
  chirality_residual_sum (n=1): 0.0190864
  planarity_residual_sum (n=2): 2.27556e-14
  norm of gradients: 1.6773e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/tyr.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 13
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 13
      Number of chains: 1
        Number of residues, atoms: 1, 13
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.07, per 1000 atoms: 5.13

Residue name:  TYR%COO TYR
Missing hydrogen atoms:  ['HE2', 'HE1', 'HD1', 'H', 'HH', 'HD2', 'HA', 'HB1', 'HB2']

missing  HE2: bond:  CE2  HE2 bond distance = 0.930
         HE2: angle:  HE2  CE2  CD2 = 120.200
         HE2: angle:   CZ  CE2  HE2 = 120.200
Building: HE2  ...
missing  HE1: bond:  CE1  HE1 bond distance = 0.930
         HE1: angle:  HE1  CE1   CZ = 120.200
         HE1: angle:  CD1  CE1  HE1 = 120.200
Building: HE1  ...
missing  HD1: bond:  CD1  HD1 bond distance = 0.930
         HD1: angle:  HD1  CD1  CE1 = 119.400
         HD1: angle:   CG  CD1  HD1 = 119.400
Building: HD1  ...
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing   HH: bond:   OH   HH bond distance = 0.820
          HH: angle:   CZ   OH   HH = 110.000
Building: HH  ...
missing  HD2: bond:  CD2  HD2 bond distance = 0.930
         HD2: angle:  HD2  CD2  CE2 = 119.400
         HD2: angle:   CG  CD2  HD2 = 119.400
Building: HD2  ...
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   CG = 108.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2

Still missing:  TYR ['H']
Build  8  from  9  % =  88.8888888889

('TYR', ['H'])
tyr.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 21
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 21
      Number of chains: 1
        Number of residues, atoms: 1, 21
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.05, per 1000 atoms: 2.38
  Number of scatterers: 21
  At special positions: 0
  Unit cell: (72.24, 72.01, 86.99, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       3      8.00
     N       1      7.00
     C       9      6.00
     H       8      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.82 -     0.97: 5
        0.97 -     1.11: 3
        1.11 -     1.26: 2
        1.26 -     1.40: 1
        1.40 -     1.55: 10
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  TYR     1 " - " N   TYR     1 " 1.458  1.507 -0.049 2.77e+03 6.73e+00
  " CA  TYR     1 " - "HA   TYR     1 " 0.980  1.021 -0.041 2.50e+03 4.14e+00
  " CD2 TYR     1 " - " CG  TYR     1 " 1.389  1.429 -0.040 2.27e+03 3.69e+00
  " CG  TYR     1 " - " CD1 TYR     1 " 1.389  1.429 -0.040 2.27e+03 3.65e+00
  " CZ  TYR     1 " - " CE2 TYR     1 " 1.378  1.414 -0.036 1.74e+03 2.22e+00
  ... (remaining 16 not shown)
  Histogram of nonbonded interaction distances:
        2.27 -     2.79: 18
        2.79 -     3.31: 23
        3.31 -     3.83: 22
        3.83 -     4.35: 12
        4.35 -     4.87: 28
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HE2  TYR     1 " - "HH   TYR     1 "  2.274 2.400
  "HE1  TYR     1 " - "HD1  TYR     1 "  2.340 1.600
  "HE2  TYR     1 " - "HD2  TYR     1 "  2.341 1.600
  " CE2 TYR     1 " - "HH   TYR     1 "  2.402 2.013
  "HA   TYR     1 " - "HB2  TYR     1 "  2.442 1.600
  ... (remaining 98 not shown)
  Histogram of dihedral angle deviations from ideal:
        4.49 -    15.60: 2
       15.60 -    26.70: 0
       26.70 -    37.81: 1
       37.81 -    48.92: 0
       48.92 -    60.03: 1
  Dihedral angle restraints sorted by residual:
  " CE1 TYR     1 "
  " OH  TYR     1 "
  " CZ  TYR     1 "
  "HH   TYR     1 "
      ideal   model   delta periodicty    weight residual
     -60.00 -179.97  -60.03     2       1.11e-03 4.00e+00
  " OXT TYR     1 "
  " C   TYR     1 "
  " CA  TYR     1 "
  " N   TYR     1 "
      ideal   model   delta periodicty    weight residual
     160.00  -49.67   29.67     2       1.11e-03 9.78e-01
  " CG  TYR     1 "
  " CB  TYR     1 "
  " CA  TYR     1 "
  " N   TYR     1 "
      ideal   model   delta periodicty    weight residual
     180.00  -68.78    8.78     3       4.44e-03 3.42e-01
  " CA  TYR     1 "
  " CB  TYR     1 "
  " CG  TYR     1 "
  " CD1 TYR     1 "
      ideal   model   delta periodicty    weight residual
      90.00  -85.51   -4.49     2       2.50e-03 5.04e-02
  target: 40.6989
    bond_residual_sum (n=21): 28.8817
    nonbonded_residual_sum (n=103): 0.00398956
    angle_residual_sum (n=34): 5.73976
    dihedral_residual_sum (n=4): 5.37431
    chirality_residual_sum (n=1): 0.660392
    planarity_residual_sum (n=2): 0.0386784
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 40.6989
  bond_residual_sum (n=21): 28.8817
  nonbonded_residual_sum (n=103): 0.00398956
  angle_residual_sum (n=34): 5.73976
  dihedral_residual_sum (n=4): 5.37431
  chirality_residual_sum (n=1): 0.660392
  planarity_residual_sum (n=2): 0.0386784
  norm of gradients: 573.533

Energies after minimization:
target: 0.312425
  bond_residual_sum (n=21): 0.00419844
  nonbonded_residual_sum (n=103): 0.0140475
  angle_residual_sum (n=34): 0.272538
  dihedral_residual_sum (n=4): 0.00247108
  chirality_residual_sum (n=1): 0.0191155
  planarity_residual_sum (n=2): 5.49657e-05
  norm of gradients: 1.08581e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/trp.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 15
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 15
      Number of chains: 1
        Number of residues, atoms: 1, 15
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.07, per 1000 atoms: 4.44

Residue name:  TRP%COO TRP
Missing hydrogen atoms:  ['HH2', 'HE1', 'HD1', 'HE3', 'H', 'HZ3', 'HZ2', 'HA', 'HB1', 'HB2']

missing  HH2: bond:  CH2  HH2 bond distance = 0.930
         HH2: angle:  HH2  CH2  CZ2 = 119.250
         HH2: angle:  CZ3  CH2  HH2 = 119.250
Building: HH2  ...
missing  HE1: bond:  NE1  HE1 bond distance = 0.860
         HE1: angle:  HE1  NE1  CE2 = 125.550
         HE1: angle:  CD1  NE1  HE1 = 125.550
Building: HE1  ...
missing  HD1: bond:  CD1  HD1 bond distance = 0.930
         HD1: angle:  HD1  CD1  NE1 = 124.900
         HD1: angle:   CG  CD1  HD1 = 124.900
Building: HD1  ...
missing  HE3: bond:  CE3  HE3 bond distance = 0.930
         HE3: angle:  HE3  CE3  CZ3 = 120.700
         HE3: angle:  CD2  CE3  HE3 = 120.700
Building: HE3  ...
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing  HZ3: bond:  CZ3  HZ3 bond distance = 0.930
         HZ3: angle:  HZ3  CZ3  CH2 = 119.450
         HZ3: angle:  CE3  CZ3  HZ3 = 119.450
Building: HZ3  ...
missing  HZ2: bond:  CZ2  HZ2 bond distance = 0.930
         HZ2: angle:  CH2  CZ2  HZ2 = 121.250
         HZ2: angle:  CE2  CZ2  HZ2 = 121.250
Building: HZ2  ...
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   CG = 108.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2

Still missing:  TRP ['H']
Build  9  from  10  % =  90.0

('TRP', ['H'])
trp.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 24
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 24
      Number of chains: 1
        Number of residues, atoms: 1, 24
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 1.39
  Number of scatterers: 24
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       2      7.00
     C      11      6.00
     H       9      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.86 -     1.00: 8
        1.00 -     1.14: 1
        1.14 -     1.27: 2
        1.27 -     1.41: 4
        1.41 -     1.55: 10
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  TRP     1 " - " N   TRP     1 " 1.458  1.507 -0.049 2.77e+03 6.78e+00
  " CE3 TRP     1 " - " CD2 TRP     1 " 1.398  1.433 -0.035 3.91e+03 4.74e+00
  " CA  TRP     1 " - "HA   TRP     1 " 0.980  1.020 -0.040 2.50e+03 4.09e+00
  " CZ2 TRP     1 " - " CH2 TRP     1 " 1.368  1.403 -0.035 2.77e+03 3.34e+00
  " CZ2 TRP     1 " - " CE2 TRP     1 " 1.394  1.427 -0.033 2.27e+03 2.47e+00
  ... (remaining 20 not shown)
  Histogram of nonbonded interaction distances:
        2.34 -     2.85: 20
        2.85 -     3.36: 33
        3.36 -     3.87: 26
        3.87 -     4.38: 22
        4.38 -     4.90: 35
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HH2  TRP     1 " - "HZ2  TRP     1 "  2.339 1.600
  "HH2  TRP     1 " - "HZ3  TRP     1 "  2.347 1.600
  "HE3  TRP     1 " - "HZ3  TRP     1 "  2.349 1.600
  "HE1  TRP     1 " - "HD1  TRP     1 "  2.411 1.600
  "HA   TRP     1 " - "HB2  TRP     1 "  2.445 1.600
  ... (remaining 131 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.23 -     6.06: 1
        6.06 -    11.89: 1
       11.89 -    17.72: 0
       17.72 -    23.55: 0
       23.55 -    29.38: 1
  Dihedral angle restraints sorted by residual:
  " N   TRP     1 "
  " C   TRP     1 "
  " CA  TRP     1 "
  " OXT TRP     1 "
      ideal   model   delta periodicty    weight residual
    -160.00 -130.62  -29.38     2       1.11e-03 9.59e-01
  " CG  TRP     1 "
  " CB  TRP     1 "
  " CA  TRP     1 "
  " N   TRP     1 "
      ideal   model   delta periodicty    weight residual
     180.00  -69.24    9.24     3       4.44e-03 3.79e-01
  " CA  TRP     1 "
  " CB  TRP     1 "
  " CG  TRP     1 "
  " CD1 TRP     1 "
      ideal   model   delta periodicty    weight residual
      90.00   90.23   -0.23     2       2.50e-03 1.27e-04
  target: 38.5693
    bond_residual_sum (n=25): 30.5434
    nonbonded_residual_sum (n=136): 0
    angle_residual_sum (n=42): 5.981
    dihedral_residual_sum (n=3): 1.33836
    chirality_residual_sum (n=1): 0.679262
    planarity_residual_sum (n=2): 0.0272789
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 38.5693
  bond_residual_sum (n=25): 30.5434
  nonbonded_residual_sum (n=136): 0
  angle_residual_sum (n=42): 5.981
  dihedral_residual_sum (n=3): 1.33836
  chirality_residual_sum (n=1): 0.679262
  planarity_residual_sum (n=2): 0.0272789
  norm of gradients: 676.859

Energies after minimization:
target: 0.278657
  bond_residual_sum (n=25): 0.00650123
  nonbonded_residual_sum (n=136): 6.42458e-05
  angle_residual_sum (n=42): 0.25284
  dihedral_residual_sum (n=3): 6.66092e-07
  chirality_residual_sum (n=1): 0.0192505
  planarity_residual_sum (n=2): 1.05352e-14
  norm of gradients: 1.11365e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/thr.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 8
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 8
      Number of chains: 1
        Number of residues, atoms: 1, 8
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 4.17

Residue name:  THR%COO THR
Missing hydrogen atoms:  ['HA', 'H', 'HG1', 'HG21', 'HB', 'HG23', 'HG22']

missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing  HG1: bond:  OG1  HG1 bond distance = 0.820
         HG1: angle:   CB  OG1  HG1 = 110.000
Building:  HG1
Unknown hydrogen type:  HG1
missing HG21: bond:  CG2 HG21 bond distance = 0.960
        HG21: angle: HG21  CG2 HG22 = 109.000
        HG21: angle: HG21  CG2 HG23 = 109.000
        HG21: angle:   CB  CG2 HG21 = 110.000
Building: HG21  ...
missing   HB: bond:   CB   HB bond distance = 0.970
          HB: angle:   HB   CB  OG1 = 109.000
          HB: angle:   HB   CB  CG2 = 108.000
          HB: angle:   CA   CB   HB = 109.000
Building:  HB
Building:  HB

Still missing:  THR ['H', 'HG1']
Build  5  from  7  % =  71.4285714286

('THR', ['H', 'HG1'])
thr.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 13
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 13
      Number of chains: 1
        Number of residues, atoms: 1, 13
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 2.56
  Number of scatterers: 13
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       3      8.00
     N       1      7.00
     C       4      6.00
     H       5      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.96 -     1.08: 5
        1.08 -     1.20: 0
        1.20 -     1.32: 2
        1.32 -     1.44: 1
        1.44 -     1.56: 4
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CB  THR     1 " - "HB   THR     1 " 0.970  1.029 -0.059 2.50e+03 8.81e+00
  " CA  THR     1 " - " N   THR     1 " 1.458  1.508 -0.050 2.77e+03 6.87e+00
  " CA  THR     1 " - "HA   THR     1 " 0.980  1.031 -0.051 2.50e+03 6.60e+00
  " C   THR     1 " - " OXT THR     1 " 1.231  1.250 -0.019 2.50e+03 8.89e-01
  " C   THR     1 " - " O   THR     1 " 1.231  1.250 -0.019 2.50e+03 8.66e-01
  ... (remaining 7 not shown)
  Histogram of nonbonded interaction distances:
        2.16 -     2.70: 8
        2.70 -     3.24: 15
        3.24 -     3.78: 8
        3.78 -     4.32: 4
        4.32 -     4.85: 9
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HG21 THR     1 " - "HB   THR     1 "  2.165 1.600
  "HA   THR     1 " - "HG22 THR     1 "  2.360 2.400
  " OG1 THR     1 " - "HG23 THR     1 "  2.377 1.813
  "HA   THR     1 " - "HB   THR     1 "  2.451 1.600
  " O   THR     1 " - "HA   THR     1 "  2.459 1.813
  ... (remaining 39 not shown)
  Histogram of dihedral angle deviations from ideal:
        8.60 -    15.06: 1
       15.06 -    21.53: 0
       21.53 -    28.00: 0
       28.00 -    34.47: 1
       34.47 -    40.94: 1
  Dihedral angle restraints sorted by residual:
  " CA  THR     1 "
  " CB  THR     1 "
  " CG2 THR     1 "
  "HG23 THR     1 "
      ideal   model   delta periodicty    weight residual
      60.00  100.94  -40.94     3       1.11e-03 1.86e+00
  " OXT THR     1 "
  " C   THR     1 "
  " CA  THR     1 "
  " N   THR     1 "
      ideal   model   delta periodicty    weight residual
     160.00  -49.57   29.57     2       1.11e-03 9.72e-01
  " N   THR     1 "
  " CB  THR     1 "
  " CA  THR     1 "
  " CG2 THR     1 "
      ideal   model   delta periodicty    weight residual
    -180.00   68.60   -8.60     3       4.44e-03 3.28e-01
  target: 41.9254
    bond_residual_sum (n=12): 24.73
    nonbonded_residual_sum (n=44): 8.6912e-05
    angle_residual_sum (n=21): 13.1355
    dihedral_residual_sum (n=3): 3.16212
    chirality_residual_sum (n=2): 0.896754
    planarity_residual_sum (n=1): 0.000866164
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 41.9254
  bond_residual_sum (n=12): 24.73
  nonbonded_residual_sum (n=44): 8.6912e-05
  angle_residual_sum (n=21): 13.1355
  dihedral_residual_sum (n=3): 3.16212
  chirality_residual_sum (n=2): 0.896754
  planarity_residual_sum (n=1): 0.000866164
  norm of gradients: 845.061

Energies after minimization:
target: 0.316755
  bond_residual_sum (n=12): 0.00186294
  nonbonded_residual_sum (n=44): 0.0106858
  angle_residual_sum (n=21): 0.279242
  dihedral_residual_sum (n=3): 0.00149726
  chirality_residual_sum (n=2): 0.0234672
  planarity_residual_sum (n=1): 1.98965e-16
  norm of gradients: 1.02222e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/val.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 8
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 8
      Number of chains: 1
        Number of residues, atoms: 1, 8
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 4.17

Residue name:  VAL%COO VAL
Missing hydrogen atoms:  ['HG22', 'H', 'HG21', 'HG11', 'HG12', 'HG13', 'HB', 'HG23', 'HA']

missing HG22: bond:  CG2 HG22 bond distance = 0.960
        HG22: angle: HG21  CG2 HG22 = 110.000
        HG22: angle: HG22  CG2 HG23 = 110.000
        HG22: angle:   CB  CG2 HG22 = 109.000
Building: HG22  ...
missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing HG11: bond:  CG1 HG11 bond distance = 0.960
        HG11: angle: HG11  CG1 HG12 = 110.000
        HG11: angle: HG11  CG1 HG13 = 110.000
        HG11: angle:   CB  CG1 HG11 = 109.000
Building: HG11  ...
missing   HB: bond:   CB   HB bond distance = 0.980
          HB: angle:   HB   CB  CG1 = 108.000
          HB: angle:   HB   CB  CG2 = 108.000
          HB: angle:   CA   CB   HB = 109.000
Building:  HB
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA

Still missing:  VAL ['H']
Build  8  from  9  % =  88.8888888889

('VAL', ['H'])
val.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 16
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 16
      Number of chains: 1
        Number of residues, atoms: 1, 16
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 2.08
  Number of scatterers: 16
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       2      8.00
     N       1      7.00
     C       5      6.00
     H       8      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.96 -     1.08: 7
        1.08 -     1.21: 1
        1.21 -     1.33: 2
        1.33 -     1.46: 0
        1.46 -     1.58: 5
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  VAL     1 " - "HA   VAL     1 " 0.980  1.091 -0.111 2.50e+03 3.07e+01
  " CA  VAL     1 " - " N   VAL     1 " 1.458  1.505 -0.047 2.77e+03 6.17e+00
  " CB  VAL     1 " - "HB   VAL     1 " 0.980  1.026 -0.046 2.50e+03 5.22e+00
  " CB  VAL     1 " - " CA  VAL     1 " 1.540  1.581 -0.041 1.37e+03 2.30e+00
  " C   VAL     1 " - " O   VAL     1 " 1.231  1.250 -0.019 2.50e+03 9.13e-01
  ... (remaining 10 not shown)
  Histogram of nonbonded interaction distances:
        2.05 -     2.60: 10
        2.60 -     3.15: 20
        3.15 -     3.71: 24
        3.71 -     4.26: 13
        4.26 -     4.81: 7
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HG23 VAL     1 " - "HG13 VAL     1 "  2.050 2.400
  "HG12 VAL     1 " - "HB   VAL     1 "  2.164 1.600
  "HG21 VAL     1 " - "HB   VAL     1 "  2.186 1.600
  "HG11 VAL     1 " - "HA   VAL     1 "  2.372 2.400
  " CG2 VAL     1 " - "HG13 VAL     1 "  2.458 2.093
  ... (remaining 69 not shown)
  Histogram of dihedral angle deviations from ideal:
        4.61 -    16.45: 2
       16.45 -    28.29: 1
       28.29 -    40.13: 0
       40.13 -    51.97: 0
       51.97 -    63.81: 1
  Dihedral angle restraints sorted by residual:
  " CA  VAL     1 "
  " CB  VAL     1 "
  " CG1 VAL     1 "
  "HG13 VAL     1 "
      ideal   model   delta periodicty    weight residual
      60.00  123.81  -63.81     2       1.11e-03 4.52e+00
  " OXT VAL     1 "
  " C   VAL     1 "
  " CA  VAL     1 "
  " N   VAL     1 "
      ideal   model   delta periodicty    weight residual
     160.00  135.14   24.86     2       1.11e-03 6.87e-01
  " CA  VAL     1 "
  " CB  VAL     1 "
  " CG2 VAL     1 "
  "HG23 VAL     1 "
      ideal   model   delta periodicty    weight residual
      60.00 -135.02   15.02     2       1.11e-03 2.51e-01
  " N   VAL     1 "
  " CB  VAL     1 "
  " CA  VAL     1 "
  " CG2 VAL     1 "
      ideal   model   delta periodicty    weight residual
    -180.00  -55.39   -4.61     3       4.44e-03 9.44e-02
  target: 64.3134
    bond_residual_sum (n=15): 47.3506
    nonbonded_residual_sum (n=74): 0.352641
    angle_residual_sum (n=27): 10.9254
    dihedral_residual_sum (n=4): 5.55583
    chirality_residual_sum (n=2): 0.128855
    planarity_residual_sum (n=1): 5.12181e-05
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 64.3134
  bond_residual_sum (n=15): 47.3506
  nonbonded_residual_sum (n=74): 0.352641
  angle_residual_sum (n=27): 10.9254
  dihedral_residual_sum (n=4): 5.55583
  chirality_residual_sum (n=2): 0.128855
  planarity_residual_sum (n=1): 5.12181e-05
  norm of gradients: 882.162

Energies after minimization:
target: 0.461993
  bond_residual_sum (n=15): 0.00169129
  nonbonded_residual_sum (n=74): 0.18329
  angle_residual_sum (n=27): 0.241707
  dihedral_residual_sum (n=4): 0.0197328
  chirality_residual_sum (n=2): 0.0155419
  planarity_residual_sum (n=1): 2.974e-05
  norm of gradients: 1.25107e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/cys.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 7
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 7
      Number of chains: 1
        Number of residues, atoms: 1, 7
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.02, per 1000 atoms: 2.38

Residue name:  CYS%COO CYS
Missing hydrogen atoms:  ['H', 'HA', 'HB1', 'HG', 'HB2']

missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   SG = 108.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2
Building:  HB1  and  HB2
Building:  HB1  and  HB2
missing   HG: bond:   HG   SG bond distance = 1.340
          HG: angle:   CB   SG   HG = 109.000
Building:  HG
Building: HG  ...

Still missing:  CYS ['H']
Build  4  from  5  % =  80.0

('CYS', ['H'])
cys.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 11
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 11
      Number of chains: 1
        Number of residues, atoms: 1, 11
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.03, per 1000 atoms: 3.03
  Number of scatterers: 11
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S       1     16.00
     O       2      8.00
     N       1      7.00
     C       3      6.00
     H       4      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.97 -     1.14: 3
        1.14 -     1.31: 2
        1.31 -     1.48: 1
        1.48 -     1.65: 3
        1.65 -     1.82: 1
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  CYS     1 " - "HA   CYS     1 " 0.980  1.072 -0.092 2.50e+03 2.12e+01
  " CA  CYS     1 " - " N   CYS     1 " 1.458  1.506 -0.048 2.77e+03 6.44e+00
  " CB  CYS     1 " - " CA  CYS     1 " 1.530  1.561 -0.031 2.50e+03 2.47e+00
  " C   CYS     1 " - " OXT CYS     1 " 1.231  1.250 -0.019 2.50e+03 9.05e-01
  " C   CYS     1 " - " O   CYS     1 " 1.231  1.249 -0.018 2.50e+03 8.46e-01
  ... (remaining 5 not shown)
  Histogram of nonbonded interaction distances:
        2.37 -     2.78: 6
        2.78 -     3.19: 5
        3.19 -     3.60: 12
        3.60 -     4.01: 1
        4.01 -     4.42: 5
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HA   CYS     1 " - "HB1  CYS     1 "  2.369 1.600
  "HA   CYS     1 " - "HB2  CYS     1 "  2.402 1.600
  " OXT CYS     1 " - "HA   CYS     1 "  2.467 1.813
  " O   CYS     1 " - "HG   CYS     1 "  2.593 2.720
  " C   CYS     1 " - "HB2  CYS     1 "  2.721 1.967
  ... (remaining 24 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.69 -    12.55: 1
       12.55 -    24.41: 0
       24.41 -    36.27: 1
       36.27 -    48.13: 0
       48.13 -    59.99: 1
  Dihedral angle restraints sorted by residual:
  " CA  CYS     1 "
  " CB  CYS     1 "
  " SG  CYS     1 "
  "HG   CYS     1 "
      ideal   model   delta periodicty    weight residual
     180.00   -0.01  -59.99     3       4.44e-03 1.60e+01
  " OXT CYS     1 "
  " C   CYS     1 "
  " CA  CYS     1 "
  " N   CYS     1 "
      ideal   model   delta periodicty    weight residual
     160.00  133.17   26.83     2       1.11e-03 8.00e-01
  " N   CYS     1 "
  " CB  CYS     1 "
  " CA  CYS     1 "
  " SG  CYS     1 "
      ideal   model   delta periodicty    weight residual
    -180.00  -59.31   -0.69     3       4.44e-03 2.14e-03
  target: 59.9793
    bond_residual_sum (n=10): 32.5394
    nonbonded_residual_sum (n=29): 0.00698155
    angle_residual_sum (n=16): 10.4642
    dihedral_residual_sum (n=3): 16.7978
    chirality_residual_sum (n=1): 0.170388
    planarity_residual_sum (n=1): 0.000445961
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 59.9793
  bond_residual_sum (n=10): 32.5394
  nonbonded_residual_sum (n=29): 0.00698155
  angle_residual_sum (n=16): 10.4642
  dihedral_residual_sum (n=3): 16.7978
  chirality_residual_sum (n=1): 0.170388
  planarity_residual_sum (n=1): 0.000445961
  norm of gradients: 705.658

Energies after minimization:
target: 0.29813
  bond_residual_sum (n=10): 0.00163257
  nonbonded_residual_sum (n=29): 5.90655e-05
  angle_residual_sum (n=16): 0.2772
  dihedral_residual_sum (n=3): 4.25347e-07
  chirality_residual_sum (n=1): 0.0192382
  planarity_residual_sum (n=1): 1.72841e-14
  norm of gradients: 1.27055e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/coral/scratch1/rwgk/auto_build/sources/phenix_regression/hydrogens/ser.pdb
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 7
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 7
      Number of chains: 1
        Number of residues, atoms: 1, 7
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.02, per 1000 atoms: 2.38

Residue name:  SER%COO SER
Missing hydrogen atoms:  ['H', 'HA', 'HB1', 'HG', 'HB2']

missing    H: bond:    N    H bond distance = 0.860
           H: angle:    H    N   CA = 114.000
Unknown hydrogen type:  H
missing   HA: bond:   CA   HA bond distance = 0.980
          HA: angle:   HA   CA   CB = 109.000
          HA: angle:   HA   CA    C = 109.000
          HA: angle:    N   CA   HA = 110.000
Building:  HA
missing  HB1: bond:   CB  HB1 bond distance = 0.970
         HB1: angle:  HB1   CB  HB2 = 110.000
         HB1: angle:  HB1   CB   OG = 109.000
         HB1: angle:   CA   CB  HB1 = 109.000
Building:  HB1  and  HB2
Building:  HB1  and  HB2
missing   HG: bond:   OG   HG bond distance = 0.820
          HG: angle:   CB   OG   HG = 110.000
Building:  HG
Building: HG  ...

Still missing:  SER ['H']
Build  4  from  5  % =  80.0

('SER', ['H'])
ser.pdb_h
  Monomer Library directory:
    "/net/coral/scratch1/rwgk/auto_build/sources/mon_lib"
  Total number of atoms: 11
  Number of models: 1
  Model: 0
    Number of conformers: 1
    Conformer: " "
      Number of atoms: 11
      Number of chains: 1
        Number of residues, atoms: 1, 11
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Time building chain proxies: 0.02, per 1000 atoms: 1.52
  Number of scatterers: 11
  At special positions: 0
  Unit cell: (10, 10, 10, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     O       3      8.00
     N       1      7.00
     C       3      6.00
     H       4      1.00
    sf(0) = scattering factor at diffraction angle 0.
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.02 seconds
  Histogram of bond lengths:
        0.82 -     0.96: 1
        0.96 -     1.11: 3
        1.11 -     1.26: 2
        1.26 -     1.40: 0
        1.40 -     1.55: 4
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " CA  SER     1 " - " N   SER     1 " 1.458  1.504 -0.046 2.77e+03 5.86e+00
  " CA  SER     1 " - "HA   SER     1 " 0.980  1.027 -0.047 2.50e+03 5.50e+00
  " C   SER     1 " - " OXT SER     1 " 1.231  1.249 -0.018 2.50e+03 8.06e-01
  " C   SER     1 " - " O   SER     1 " 1.231  1.249 -0.018 2.50e+03 7.75e-01
  " CB  SER     1 " - " CA  SER     1 " 1.530  1.545 -0.015 2.50e+03 5.78e-01
  ... (remaining 5 not shown)
  Histogram of nonbonded interaction distances:
        2.35 -     2.71: 11
        2.71 -     3.07: 4
        3.07 -     3.42: 9
        3.42 -     3.78: 1
        3.78 -     4.14: 4
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  "HA   SER     1 " - "HB1  SER     1 "  2.352 1.600
  " CA  SER     1 " - "HG   SER     1 "  2.363 2.100
  "HA   SER     1 " - "HB2  SER     1 "  2.400 1.600
  " O   SER     1 " - "HG   SER     1 "  2.419 2.720
  " OXT SER     1 " - "HA   SER     1 "  2.458 1.813
  ... (remaining 24 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.03 -     5.75: 2
        5.75 -    11.46: 0
       11.46 -    17.17: 0
       17.17 -    22.88: 0
       22.88 -    28.59: 1
  Dihedral angle restraints sorted by residual:
  " N   SER     1 "
  " C   SER     1 "
  " CA  SER     1 "
  " OXT SER     1 "
      ideal   model   delta periodicty    weight residual
    -160.00 -131.41  -28.59     2       1.11e-03 9.08e-01
  " OG  SER     1 "
  " CB  SER     1 "
  " CA  SER     1 "
  " N   SER     1 "
      ideal   model   delta periodicty    weight residual
     180.00   57.04    2.96     3       4.44e-03 3.89e-02
  " CA  SER     1 "
  " OG  SER     1 "
  " CB  SER     1 "
  "HG   SER     1 "
      ideal   model   delta periodicty    weight residual
    -180.00   -0.03    0.03     2       1.11e-03 1.32e-06
  target: 21.3723
    bond_residual_sum (n=10): 13.8342
    nonbonded_residual_sum (n=29): 0.267807
    angle_residual_sum (n=16): 5.87119
    dihedral_residual_sum (n=3): 0.947303
    chirality_residual_sum (n=1): 0.451758
    planarity_residual_sum (n=1): 5.48188e-05
  Time first energy calculation (mainly nonbonded setup): 0.00

Energies at start of minimization:
target: 21.3723
  bond_residual_sum (n=10): 13.8342
  nonbonded_residual_sum (n=29): 0.267807
  angle_residual_sum (n=16): 5.87119
  dihedral_residual_sum (n=3): 0.947303
  chirality_residual_sum (n=1): 0.451758
  planarity_residual_sum (n=1): 5.48188e-05
  norm of gradients: 479.96

Energies after minimization:
target: 0.488047
  bond_residual_sum (n=10): 0.0008863
  nonbonded_residual_sum (n=29): 0.218405
  angle_residual_sum (n=16): 0.244787
  dihedral_residual_sum (n=3): 0.00948409
  chirality_residual_sum (n=1): 0.014485
  planarity_residual_sum (n=1): 1.84333e-14
  norm of gradients: 9.96217e-06

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/max_lik/tst_maxlik.py
u+s,u,s: 48.53 47.98 0.55 micro-seconds/tick: 11.661

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/masks/tst_masks.py
P 1
P -1
P 1 2 1
C 1 2/c 1
P 2 2 2
I m m a
P 4
P 41
I 41/a c d :2
P 3
P 31
P 3 1 m
R -3 c :H
P 6
P 63/m m c
P 2 3
I a -3 d
I 4/m c m (a+b-1/6,-a+b,c+1/4)
u+s,u,s: 10.62 9.22 1.40 micro-seconds/tick: 13.316

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/max_lik/tst_max_lik.py
P 1
P -1
P 1 2 1
C 1 2/c 1
P 2 2 2
I m m a
P 4
P 41
I 41/a c d :2
P 3
P 31
P 3 1 m
R -3 c :H
P 6
P 63/m m c
P 2 3
I a -3 d
I 4/m c m (a+b-1/6,-a+b,c+1/4)
u+s,u,s: 31.18 29.00 2.18 micro-seconds/tick: 5.485
P 1
P -1
P 1 2 1
C 1 2/c 1
P 2 2 2
I m m a
P 4
P 41
I 41/a c d :2
P 3
P 31
P 3 1 m
R -3 c :H
P 6
P 63/m m c
P 2 3
I a -3 d
I 4/m c m (a+b-1/6,-a+b,c+1/4)
u+s,u,s: 96.00 87.67 8.33 micro-seconds/tick: 15.618
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dynamics/tst_cartesian_dynamics.py
u+s,u,s: 6.68 6.03 0.65 micro-seconds/tick: 1.892

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_tls.py
|-----------------------------------------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =   40.4770   20.8090   77.3260                |
|T11=  0.1100 T22=  0.2200 T33=  0.3300 T12=  0.1200 T13=  0.1300 T23=  0.2300|
|L11=  1.1100 L22=  1.2200 L33=  1.3300 L12=  1.1200 L13=  1.1300 L23=  1.2300|
|S11=  0.1100 S22=  0.2200 S33= -0.3300 S12=  0.1200 S13=  0.1300 S21=  0.2100|
|S23=  0.2300 S31=  0.3100 S32=  0.3200                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   16.2750   -1.2230   59.5040                |
|T11=  0.2200 T22=  0.4400 T33=  0.6600 T12=  0.2400 T13=  0.2600 T23=  0.4600|
|L11=  2.1100 L22=  2.2200 L33=  2.3300 L12=  2.1200 L13=  2.1300 L23=  2.2300|
|S11=  0.2200 S22=  0.4400 S33= -0.6600 S12=  0.2400 S13=  0.2600 S21=  0.4200|
|S23=  0.4600 S31=  0.6200 S32=  0.6400                                       |
|-----------------------------------------------------------------------------|

TLS from Uaniso:

|-----------------------------------------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =   40.4765   20.8088   77.3262                |
|T11=  0.1100 T22=  0.2200 T33=  0.3300 T12=  0.1200 T13=  0.1300 T23=  0.2300|
|L11=  1.1100 L22=  1.2200 L33=  1.3300 L12=  1.1200 L13=  1.1300 L23=  1.2300|
|S11=  0.1100 S22=  0.2200 S33= -0.3300 S12=  0.1200 S13=  0.1300 S21=  0.2100|
|S23=  0.2300 S31=  0.3100 S32=  0.3200                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   16.2748   -1.2233   59.5036                |
|T11=  0.2200 T22=  0.4400 T33=  0.6600 T12=  0.2400 T13=  0.2600 T23=  0.4600|
|L11=  2.1100 L22=  2.2200 L33=  2.3300 L12=  2.1200 L13=  2.1300 L23=  2.2300|
|S11=  0.2200 S22=  0.4400 S33= -0.6600 S12=  0.2400 S13=  0.2600 S21=  0.4200|
|S23=  0.4600 S31=  0.6200 S32=  0.6400                                       |
|-----------------------------------------------------------------------------|
u+s,u,s: 129.80 123.40 6.40 micro-seconds/tick: 7.472

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_tls_refinement_fft.py
random_seed: 463995628
|-----------------------------------------------------------------------------|
| iso = 0       aniso = 36      pos. def. = 36      non-pos. def. = 0         |
| Total B(isotropic equivalent): min = 17.09    max = 53.74    mean = 35.10   |
| Isotropic B only:              min = 17.09    max = 53.74    mean = 35.10   |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
|                     Distribution of isotropic B-factors:                    |
|            Isotropic                |             Total                     |
|     17.095 -   20.759:      12      |       17.095 -   20.759:      12      |
|     20.759 -   24.423:       0      |       20.759 -   24.423:       0      |
|     24.423 -   28.088:       0      |       24.423 -   28.088:       0      |
|     28.088 -   31.752:       0      |       28.088 -   31.752:       0      |
|     31.752 -   35.416:       8      |       31.752 -   35.416:       8      |
|     35.416 -   39.080:       4      |       35.416 -   39.080:       4      |
|     39.080 -   42.744:       0      |       39.080 -   42.744:       0      |
|     42.744 -   46.409:       0      |       42.744 -   46.409:       0      |
|     46.409 -   50.073:       0      |       46.409 -   50.073:       0      |
|     50.073 -   53.737:      12      |       50.073 -   53.737:      12      |
|-----------------------------------------------------------------------------|
|-ANSWER----------------------------------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =    5.4095    5.5841    7.5222                |
|T11=  0.1100 T22=  0.2200 T33=  0.3300 T12=  0.1200 T13=  0.1300 T23=  0.2300|
|L11=  1.1100 L22=  1.2200 L33=  1.3300 L12=  1.1200 L13=  1.1300 L23=  1.2300|
|S11=  0.1100 S22=  0.2200 S33= -0.3300 S12=  0.1200 S13=  0.1300 S21=  0.2100|
|S23=  0.2300 S31=  0.3100 S32=  0.3200                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.2200 T22=  0.4400 T33=  0.6600 T12=  0.2400 T13=  0.2600 T23=  0.4600|
|L11=  2.2200 L22=  2.4400 L33=  2.6600 L12=  2.2400 L13=  2.2600 L23=  2.4600|
|S11=  0.2200 S22=  0.4400 S33= -0.6600 S12=  0.2400 S13=  0.2600 S21=  0.4200|
|S23=  0.4600 S31=  0.6200 S32=  0.6400                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.3300 T22=  0.6600 T33=  0.9900 T12=  0.3600 T13=  0.3900 T23=  0.6900|
|L11=  2.3300 L22=  2.6600 L33=  2.9900 L12=  2.3600 L13=  2.3900 L23=  2.6900|
|S11=  0.2200 S22=  0.4400 S33= -0.6600 S12=  0.2400 S13=  0.2600 S21=  0.4200|
|S23=  0.4600 S31=  0.6200 S32=  0.6400                                       |
|-----------------------------------------------------------------------------|
|----(resolution: 1.50 - 11.82 A)---------------------------------------------|
|                                                                             |
| r_work= 0.0000   r_free= 0.0000   ksol= 0.00   Bsol= 0.00   scale= 1.000    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis):                         |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00)                  |
| (B11+B22+B33)/3 = 0.00                                                      |
|                                                                             |
| maximum likelihood estimate for coordinate error: -0.00 A                   |
| x-ray target function (ls_wunit_k1) for work reflections: 0.000000          |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 11.8227 -  1.5003 1.00    947   10 0.0000 0.0000           0           0|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM   Phase error    Alpha        Beta  |
|  #        range        work  test        work    test                       |
|  1: 11.8227 -  1.5003   947    10  1.00   0.00   0.00     1.00          0.00|
|alpha:            min =        1.00 max =            1.00 mean =         1.00|
|beta:             min =        0.00 max =            0.00 mean =         0.00|
|figures of merit: min =        1.00 max =            1.00 mean =         1.00|
|phase err.(work): min =        0.00 max =            0.00 mean =         0.00|
|phase err.(test): min =        0.00 max =            0.00 mean =         0.00|
|-----------------------------------------------------------------------------|
|----(resolution: 1.50 - 11.82 A)---------------------------------------------|
|                                                                             |
| r_work= 0.4872   r_free= 0.4411   ksol= 0.00   Bsol= 0.00   scale= 1.066    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis):                         |
| (B11,B22,B33,B12,B13,B23)= (0.00,0.00,0.00,0.00,0.00,0.00)                  |
| (B11+B22+B33)/3 = 0.00                                                      |
|                                                                             |
| maximum likelihood estimate for coordinate error: 0.33 A                    |
| x-ray target function (ls_wunit_k1) for work reflections: 0.165224          |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 11.8227 -  1.5003 1.00    947   10 0.4872 0.4411     0.16522    0.079615|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM   Phase error    Alpha        Beta  |
|  #        range        work  test        work    test                       |
|  1: 11.8227 -  1.5003   947    10  0.37  61.63  57.31     1.01         33.00|
|alpha:            min =        1.01 max =            1.01 mean =         1.01|
|beta:             min =       33.00 max =           33.00 mean =        33.00|
|figures of merit: min =        0.00 max =            1.00 mean =         0.37|
|phase err.(work): min =        0.00 max =           89.98 mean =        61.63|
|phase err.(test): min =        0.00 max =           84.73 mean =        57.31|
|-----------------------------------------------------------------------------|
********************************************************************************
 
 None 
 
|-TLS refinement: start model-------------------------------------------------|
| target_work(ls_wunit_k1) = 0.165224  r_work = 0.4872  r_free = 0.4411       |
|-----------------------------------------------------------------------------|
|-TLS refinement: start model-------------------------------------------------|
| iso = 0       aniso = 36      pos. def. = 36      non-pos. def. = 0         |
| Total B(isotropic equivalent): min = 25.00    max = 25.00    mean = 25.00   |
| Isotropic B only:              min = 25.00    max = 25.00    mean = 25.00   |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
|                     Distribution of isotropic B-factors:                    |
|            Isotropic                |             Total                     |
|     25.000 -   25.000:      36      |       25.000 -   25.000:      36      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|     25.000 -   25.000:       0      |       25.000 -   25.000:       0      |
|-----------------------------------------------------------------------------|
|-TLS refinement: start parameters--------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =    5.4095    5.5841    7.5222                |
|T11=  0.2665 T22=  0.2955 T33=  0.3006 T12=  0.0198 T13=  0.0019 T23= -0.0139|
|L11=  2.0000 L22=  2.0000 L33=  2.0000 L12=  2.0000 L13=  2.0000 L23=  2.0000|
|S11=  0.1644 S22= -0.3019 S33=  0.1376 S12= -0.1189 S13= -0.0140 S21= -0.0289|
|S23= -0.1977 S31= -0.0414 S32=  0.3099                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.2801 T22=  0.2631 T33=  0.3041 T12=  0.0311 T13= -0.0018 T23= -0.0151|
|L11=  2.0000 L22=  2.0000 L33=  2.0000 L12=  2.0000 L13=  2.0000 L23=  2.0000|
|S11= -0.0471 S22= -0.2033 S33=  0.2504 S12= -0.2507 S13= -0.1734 S21= -0.1889|
|S23= -0.2561 S31=  0.0587 S32=  0.4391                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.2990 T22=  0.2831 T33=  0.3094 T12=  0.0179 T13= -0.0022 T23= -0.0078|
|L11=  2.0000 L22=  2.0000 L33=  2.0000 L12=  2.0000 L13=  2.0000 L23=  2.0000|
|S11= -0.0132 S22= -0.1202 S33=  0.1334 S12= -0.1997 S13= -0.0992 S21= -0.1163|
|S23= -0.1373 S31=  0.0333 S32=  0.2970                                       |
|-----------------------------------------------------------------------------|

|-TLS refinement: after macrocycle 1------------------------------------------|
| iso = 0       aniso = 36      pos. def. = 36      non-pos. def. = 0         |
| Total B(isotropic equivalent): min = 16.02    max = 23.40    mean = 19.61   |
| Isotropic B only:              min = 16.02    max = 23.40    mean = 19.61   |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
|                     Distribution of isotropic B-factors:                    |
|            Isotropic                |             Total                     |
|     16.019 -   16.757:       4      |       16.019 -   16.757:       4      |
|     16.757 -   17.495:       8      |       16.757 -   17.495:       8      |
|     17.495 -   18.233:       1      |       17.495 -   18.233:       1      |
|     18.233 -   18.971:       1      |       18.233 -   18.971:       1      |
|     18.971 -   19.709:       8      |       18.971 -   19.709:       8      |
|     19.709 -   20.447:       2      |       19.709 -   20.447:       2      |
|     20.447 -   21.185:       0      |       20.447 -   21.185:       0      |
|     21.185 -   21.924:       0      |       21.185 -   21.924:       0      |
|     21.924 -   22.662:       3      |       21.924 -   22.662:       3      |
|     22.662 -   23.400:       9      |       22.662 -   23.400:       9      |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =    5.4095    5.5841    7.5222                |
|T11=  0.1325 T22=  0.2277 T33=  0.2668 T12=  0.0940 T13=  0.0699 T23=  0.1316|
|L11=  2.0000 L22=  1.9999 L33=  1.9998 L12=  1.9999 L13=  1.9999 L23=  1.9997|
|S11=  0.1656 S22= -0.3031 S33=  0.1376 S12= -0.1195 S13= -0.0137 S21= -0.0240|
|S23= -0.1978 S31= -0.0360 S32=  0.3090                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.1930 T22=  0.2252 T33=  0.3006 T12=  0.1263 T13=  0.0425 T23=  0.1516|
|L11=  2.0000 L22=  1.9999 L33=  1.9999 L12=  1.9997 L13=  1.9999 L23=  1.9997|
|S11= -0.0458 S22= -0.2030 S33=  0.2504 S12= -0.2508 S13= -0.1723 S21= -0.1873|
|S23= -0.2573 S31=  0.0604 S32=  0.4387                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.2566 T22=  0.2743 T33=  0.3240 T12=  0.0813 T13=  0.0453 T23=  0.1308|
|L11=  2.0001 L22=  2.0000 L33=  1.9999 L12=  1.9998 L13=  1.9999 L23=  1.9998|
|S11= -0.0130 S22= -0.1207 S33=  0.1334 S12= -0.1997 S13= -0.0981 S21= -0.1147|
|S23= -0.1379 S31=  0.0348 S32=  0.2967                                       |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| target_work(ls_wunit_k1) = 0.044744  r_work = 0.2528  r_free = 0.2336       |
|-----------------------------------------------------------------------------|
|-TLS refinement: final values------------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =    5.4095    5.5841    7.5222                |
|T11=  0.1325 T22=  0.2277 T33=  0.2668 T12=  0.0940 T13=  0.0699 T23=  0.1316|
|L11=  2.0000 L22=  1.9999 L33=  1.9998 L12=  1.9999 L13=  1.9999 L23=  1.9997|
|S11=  0.1656 S22= -0.3031 S33=  0.1376 S12= -0.1195 S13= -0.0137 S21= -0.0240|
|S23= -0.1978 S31= -0.0360 S32=  0.3090                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.1930 T22=  0.2252 T33=  0.3006 T12=  0.1263 T13=  0.0425 T23=  0.1516|
|L11=  2.0000 L22=  1.9999 L33=  1.9999 L12=  1.9997 L13=  1.9999 L23=  1.9997|
|S11= -0.0458 S22= -0.2030 S33=  0.2504 S12= -0.2508 S13= -0.1723 S21= -0.1873|
|S23= -0.2573 S31=  0.0604 S32=  0.4387                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.2566 T22=  0.2743 T33=  0.3240 T12=  0.0813 T13=  0.0453 T23=  0.1308|
|L11=  2.0001 L22=  2.0000 L33=  1.9999 L12=  1.9998 L13=  1.9999 L23=  1.9998|
|S11= -0.0130 S22= -0.1207 S33=  0.1334 S12= -0.1997 S13= -0.0981 S21= -0.1147|
|S23= -0.1379 S31=  0.0348 S32=  0.2967                                       |
|-----------------------------------------------------------------------------|
u+s,u,s: 15.20 14.53 0.67 micro-seconds/tick: 5.014

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/examples/f_model_manager.py
f_calc          =  <cctbx.miller.array object at 0x3dc3570>
f_obs           =  <cctbx.miller.array object at 0x3ae1df0>
f_mask          =  <cctbx.miller.array object at 0x3dc3470>
r_free_flags    =  <cctbx.miller.array object at 0x3aea7b0>
b_cart          =  (0.0, 0.0, 0.0, 0.0, 0.0, 0.0)
k_sol           =  0.0
b_sol           =  0.0
target_name     =  None
0.270974679552
0.287285392076
 Bin     Resolution       No. Refl.      R-factors
number     range         work   test     work   test
  1: 17.8179 -  3.8170   1000     97   0.2568 0.2994
  2:  3.8170 -  3.0345    926    109   0.2662 0.2452
  3:  3.0345 -  2.6524    920     98   0.2670 0.3053
  4:  2.6524 -  2.4105    905     98   0.2757 0.2772
  5:  2.4105 -  2.2381    899     98   0.2801 0.2877
  6:  2.2381 -  2.1063    891    114   0.2765 0.3150
  7:  2.1063 -  2.0010    887    103   0.2845 0.2947
|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM   Phase error    Alpha        Beta  |
|  #        range        work  test        work    test                       |
|  1: 36.8046 -  3.8248  1008    96  0.33  63.72  66.27     0.30      35529.62|
|  2:  3.8248 -  3.0363   931   109  0.42  56.90  57.87     0.77      19886.82|
|  3:  3.0363 -  2.6526   921    99  0.70  35.06  35.57     1.04       8273.24|
|  4:  2.6526 -  2.4101   906    98  0.78  28.32  29.49     0.83       4088.22|
|  5:  2.4101 -  2.2374   904    98  0.79  27.04  27.85     0.81       3126.58|
|  6:  2.2374 -  2.1055   893   114  0.78  28.03  30.01     0.81       2677.44|
|  7:  2.1055 -  2.0001   888   103  0.79  27.35  29.40     0.82       2368.91|
|alpha:            min =        0.30 max =            1.09 mean =         0.76|
|beta:             min =     2368.91 max =        35529.62 mean =     11248.17|
|figures of merit: min =        0.00 max =            1.00 mean =         0.65|
|phase err.(work): min =        0.00 max =           89.98 mean =        38.58|
|phase err.(test): min =        0.00 max =           89.98 mean =        39.42|
|-----------------------------------------------------------------------------|
OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_solvent/tst_bulk_solvent_and_scaling_ls.py
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0720514 r_work= 0.2083     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9806  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.35 b_sol=  65.00 target_w =             0.04627 r_work= 0.1858     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0007  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol=  61.69 target_w =           0.0462568 r_work= 0.1855     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0004  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol=  61.69 target_w =         2.21605e-05 r_work= 0.0028     |
| B(11,22,33,12,13,23)=   5.0352  10.0130 -14.9841   0.0000   6.9954   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021                                      |
| mean alpha:  1.0009  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.34 b_sol=  61.69 target_w =         2.21605e-05 r_work= 0.0028     |
| B(11,22,33,12,13,23)=   5.0352  10.0130 -14.9841   0.0000   6.9954   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021                                      |
| mean alpha:  1.0009  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         1.30386e-07 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   5.0352  10.0130 -14.9841   0.0000   6.9954   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021                                      |
| mean alpha:  0.9994  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         8.14365e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0008  10.0019 -14.9990   0.0000   7.0002   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         8.14365e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0008  10.0019 -14.9990   0.0000   7.0002   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.45403e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0008  10.0019 -14.9990   0.0000   7.0002   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.25153e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9998  10.0006 -15.0000   0.0000   7.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: LS min.&grid s.:  u+s,u,s: 7.72 6.47 1.25 micro-seconds/tick: 6.050
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0720514 r_work= 0.2083     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9806  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol=  61.69 target_w =           0.0462568 r_work= 0.1855     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0004  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol=  61.69 target_w =         2.21605e-05 r_work= 0.0028     |
| B(11,22,33,12,13,23)=   5.0352  10.0130 -14.9841   0.0000   6.9954   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021                                      |
| mean alpha:  1.0009  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         1.30386e-07 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   5.0352  10.0130 -14.9841   0.0000   6.9954   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.021                                      |
| mean alpha:  0.9994  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         8.14365e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0008  10.0019 -14.9990   0.0000   7.0002   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.45403e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0008  10.0019 -14.9990   0.0000   7.0002   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.25153e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9998  10.0006 -15.0000   0.0000   7.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23971e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9998  10.0006 -15.0000   0.0000   7.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23906e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: LS minimization:  u+s,u,s: 8.93 7.58 1.35 micro-seconds/tick: 6.186
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0720514 r_work= 0.2083     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9806  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.24008e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: LS fix_ksolbsol:  u+s,u,s: 9.22 7.83 1.38 micro-seconds/tick: 6.205
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =           0.0462809 r_work= 0.1854     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9998  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.24008e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: LS fix_ksolbsol:  u+s,u,s: 9.48 8.08 1.40 micro-seconds/tick: 6.212
OK: LS fix_all 1:     u+s,u,s: 9.50 8.10 1.40 micro-seconds/tick: 6.192
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0720514 r_work= 0.2083     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9806  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: LS fix_all 2:     u+s,u,s: 9.55 8.13 1.42 micro-seconds/tick: 6.184
OK: LS fix_all 3:     u+s,u,s: 9.57 8.15 1.42 micro-seconds/tick: 6.165
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.26221e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0000  10.0000 -15.0000   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.26221e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0000  10.0000 -15.0000   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.26118e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0000  10.0000 -15.0000   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23922e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23922e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23922e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23922e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23922e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23922e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.23922e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: LS fix_all 4:     u+s,u,s: 12.00 10.23 1.77 micro-seconds/tick: 5.864
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =           0.0462809 r_work= 0.1854     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9998  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.24008e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0005 -15.0001   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: exercise_7:       u+s,u,s: 12.20 10.42 1.78 micro-seconds/tick: 5.872
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0429589 r_work= 0.1809     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0008  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.93596e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.9997  10.0004 -15.0002   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: exercise_8:       u+s,u,s: 12.40 10.60 1.80 micro-seconds/tick: 5.878
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0233657 r_work= 0.0767     |
| B(11,22,33,12,13,23)=   5.0000  10.0000 -15.0000   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9824  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         5.98453e-06 r_work= 0.0010     |
| B(11,22,33,12,13,23)=   5.0000  10.0000 -15.0000   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.26109e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0000  10.0000 -15.0000   0.0000   7.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: exercise_9:       u+s,u,s: 14.65 12.48 2.17 micro-seconds/tick: 5.625
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0257632 r_work= 0.0809     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9810  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.35 b_sol=  65.00 target_w =         7.19632e-05 r_work= 0.0042     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0007  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         3.79203e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: exercise_10:      u+s,u,s: 15.85 13.48 2.37 micro-seconds/tick: 5.517
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0271222 r_work= 0.1165     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9911  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.26 b_sol=  15.00 target_w =          0.00710111 r_work= 0.0739     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0025  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  12.57 target_w =          0.00708798 r_work= 0.0735     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0017  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  12.57 target_w =          6.3955e-06 r_work= 0.0023     |
| B(11,22,33,12,13,23)=   1.9974   3.9713  -6.0207   0.0000   2.9924   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.017                                     |
| mean alpha:  1.0003  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  12.57 target_w =          6.3955e-06 r_work= 0.0023     |
| B(11,22,33,12,13,23)=   1.9974   3.9713  -6.0207   0.0000   2.9924   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.017                                     |
| mean alpha:  1.0003  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.43 target_w =          8.3593e-08 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   1.9974   3.9713  -6.0207   0.0000   2.9924   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.017                                     |
| mean alpha:  1.0004  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  10.43 target_w =         9.07948e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9984   3.9982  -6.0020   0.0000   2.9998   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  10.43 target_w =         9.07948e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9984   3.9982  -6.0020   0.0000   2.9998   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         4.31372e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9984   3.9982  -6.0020   0.0000   2.9998   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.86427e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9996   4.0002  -6.0004   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.86427e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9996   4.0002  -6.0004   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =          3.8272e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9996   4.0002  -6.0004   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82399e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82399e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82371e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.25 b_sol=  10.40 target_w =         3.82369e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0722999 r_work= 0.1659     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9774  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  20.00 target_w =          0.00728618 r_work= 0.0745     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0012  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  20.47 target_w =          0.00728545 r_work= 0.0745     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0015  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  20.47 target_w =         9.03958e-06 r_work= 0.0028     |
| B(11,22,33,12,13,23)=   1.9777   3.9396  -6.0435   0.0000   2.9888   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  20.00 target_w =         5.39384e-06 r_work= 0.0022     |
| B(11,22,33,12,13,23)=   1.9777   3.9396  -6.0435   0.0000   2.9888   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.96 target_w =         3.36792e-07 r_work= 0.0005     |
| B(11,22,33,12,13,23)=   1.9777   3.9396  -6.0435   0.0000   2.9888   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9991  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.96 target_w =         1.66635e-08 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9989   3.9980  -6.0019   0.0000   2.9996   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.96 target_w =         1.66635e-08 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9989   3.9980  -6.0019   0.0000   2.9996   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         4.37364e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9989   3.9980  -6.0019   0.0000   2.9996   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =          3.9036e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =          3.9036e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =          3.8878e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0759912 r_work= 0.1711     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9663  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.60 b_sol=  25.00 target_w =           0.0151173 r_work= 0.0916     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0011  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  46.81 target_w =          0.00709178 r_work= 0.0741     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0018  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  46.81 target_w =         1.15841e-05 r_work= 0.0028     |
| B(11,22,33,12,13,23)=   2.0211   3.9867  -5.9925   0.0000   2.9921   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005                                      |
| mean alpha:  1.0010  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  46.81 target_w =         1.15841e-05 r_work= 0.0028     |
| B(11,22,33,12,13,23)=   2.0211   3.9867  -5.9925   0.0000   2.9921   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005                                      |
| mean alpha:  1.0010  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.21 target_w =         8.53165e-08 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   2.0211   3.9867  -5.9925   0.0000   2.9921   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005                                      |
| mean alpha:  0.9998  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.21 target_w =         4.78989e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   4.0006  -5.9999   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.21 target_w =         4.78989e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   4.0006  -5.9999   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.84546e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   4.0006  -5.9999   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82434e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82434e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82309e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =         3.82301e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0663448 r_work= 0.1448     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9569  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.60 b_sol=  55.00 target_w =          0.00936231 r_work= 0.0811     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0010  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  78.97 target_w =          0.00716259 r_work= 0.0742     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0019  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  78.97 target_w =         4.45093e-06 r_work= 0.0015     |
| B(11,22,33,12,13,23)=   2.0033   3.9876  -6.0032   0.0000   2.9967   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004                                     |
| mean alpha:  1.0002  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  78.97 target_w =         4.45093e-06 r_work= 0.0015     |
| B(11,22,33,12,13,23)=   2.0033   3.9876  -6.0032   0.0000   2.9967   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004                                     |
| mean alpha:  1.0002  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.11 target_w =         1.93064e-08 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0033   3.9876  -6.0032   0.0000   2.9967   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004                                     |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.11 target_w =         4.05819e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0002  -6.0004   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  77.11 target_w =         4.05819e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0002  -6.0004   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.92075e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0002  -6.0004   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91789e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91789e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =         3.91786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0362149 r_work= 0.1267     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9870  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.32 b_sol=  20.00 target_w =           0.0071657 r_work= 0.0742     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0023  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  18.12 target_w =          0.00715261 r_work= 0.0738     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0017  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  18.12 target_w =          6.9229e-06 r_work= 0.0024     |
| B(11,22,33,12,13,23)=   1.9904   3.9615  -6.0281   0.0000   2.9914   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.025                                     |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  18.12 target_w =          6.9229e-06 r_work= 0.0024     |
| B(11,22,33,12,13,23)=   1.9904   3.9615  -6.0281   0.0000   2.9914   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.025                                     |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.04 target_w =         1.40623e-07 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   1.9904   3.9615  -6.0281   0.0000   2.9914   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.025                                     |
| mean alpha:  1.0006  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.04 target_w =         1.22105e-08 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9984   3.9980  -6.0022   0.0000   2.9997   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  16.04 target_w =         1.22105e-08 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9984   3.9980  -6.0022   0.0000   2.9997   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         4.43763e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9984   3.9980  -6.0022   0.0000   2.9997   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.89355e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0002  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.89355e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0002  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86439e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0002  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86274e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86274e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86265e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.31 b_sol=  16.00 target_w =         3.86264e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0003  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0691506 r_work= 0.1436     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9632  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.60 b_sol=  65.00 target_w =          0.00731645 r_work= 0.0754     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0017  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  72.57 target_w =          0.00719567 r_work= 0.0743     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0019  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  72.57 target_w =         4.20676e-06 r_work= 0.0015     |
| B(11,22,33,12,13,23)=   1.9951   3.9779  -6.0128   0.0000   2.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.013                                     |
| mean alpha:  0.9999  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  72.57 target_w =         4.20676e-06 r_work= 0.0015     |
| B(11,22,33,12,13,23)=   1.9951   3.9779  -6.0128   0.0000   2.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.013                                     |
| mean alpha:  0.9999  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.48 target_w =         4.41778e-08 r_work= 0.0002     |
| B(11,22,33,12,13,23)=   1.9951   3.9779  -6.0128   0.0000   2.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.013                                     |
| mean alpha:  1.0003  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.48 target_w =         4.58442e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9996   4.0000  -6.0005   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  70.48 target_w =         4.58442e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9996   4.0000  -6.0005   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =          3.9459e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9996   4.0000  -6.0005   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93554e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93554e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: grid search; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =         3.93543e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: closest to real:  u+s,u,s: 206.07 173.82 32.25 micro-seconds/tick: 4.900
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0137507 r_work= 0.1214     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8428  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          1.4812e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.8876   7.7038   7.1928  -0.1093   0.2703   0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          1.4812e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.8876   7.7038   7.1928  -0.1093   0.2703   0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.42679e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.8876   7.7038   7.1928  -0.1093   0.2703   0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0137507 r_work= 0.1214     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8428  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          1.4812e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.8876   7.7038   7.1928  -0.1093   0.2703   0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          1.4812e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.8876   7.7038   7.1928  -0.1093   0.2703   0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.42679e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.8876   7.7038   7.1928  -0.1093   0.2703   0.3535 |
| trace(B) = (B11 + B22 + B33)/3 = 7.595                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0129345 r_work= 0.1162     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8249  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.78127e-05 r_work= 0.0039     |
| B(11,22,33,12,13,23)=   9.5847   8.6555   5.6722   0.0000  -0.3821  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.971                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.78127e-05 r_work= 0.0039     |
| B(11,22,33,12,13,23)=   9.5847   8.6555   5.6722   0.0000  -0.3821  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.971                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.94443e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.5519   9.0844   5.9949  -0.1109  -0.3483  -0.5996 |
| trace(B) = (B11 + B22 + B33)/3 = 8.210                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0135027 r_work= 0.1194     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8200  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.35699e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.5519   9.0844   5.9949   0.0000  -0.3483  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.210                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.35699e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.5519   9.0844   5.9949   0.0000  -0.3483  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.210                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.31307e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.5519   9.0844   5.9949   0.0000  -0.3483  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.210                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0102047 r_work= 0.1053     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8648  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         0.000126201 r_work= 0.0106     |
| B(11,22,33,12,13,23)=   7.1469   7.2736   5.5943   0.0000  -1.0244  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.672                                      |
| mean alpha:  0.9994  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         0.000126201 r_work= 0.0106     |
| B(11,22,33,12,13,23)=   7.1469   7.2736   5.5943   0.0000  -1.0244  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.672                                      |
| mean alpha:  0.9994  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.74684e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.8469   6.8954   5.5875  -1.2783  -0.3653   0.3518 |
| trace(B) = (B11 + B22 + B33)/3 = 6.443                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0093244 r_work= 0.1009     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8698  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.80464e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.8469   6.8954   5.5875   0.0000  -0.3653  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.443                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.80464e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.8469   6.8954   5.5875   0.0000  -0.3653  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.443                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.72799e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.8469   6.8954   5.5875   0.0000  -0.3653  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.443                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0123372 r_work= 0.1157     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8032  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.94383e-05 r_work= 0.0040     |
| B(11,22,33,12,13,23)=   6.9754   7.0020   8.2478   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.408                                      |
| mean alpha:  0.9998  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.94383e-05 r_work= 0.0040     |
| B(11,22,33,12,13,23)=   6.9754   7.0020   8.2478   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.408                                      |
| mean alpha:  0.9998  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         6.19185e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.3538   6.7230   8.2391  -0.1385  -0.5272   0.6033 |
| trace(B) = (B11 + B22 + B33)/3 = 7.439                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0124245 r_work= 0.1160     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8025  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.30464e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.3538   6.7230   8.2391   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.439                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.30464e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.3538   6.7230   8.2391   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.439                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.30464e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.3538   6.7230   8.2391   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.439                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00602801 r_work= 0.0817     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8421  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.92505e-06 r_work= 0.0031     |
| B(11,22,33,12,13,23)=   5.5740   5.5432   5.1310   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.416                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.92505e-06 r_work= 0.0031     |
| B(11,22,33,12,13,23)=   5.5740   5.5432   5.1310   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.416                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.03792e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.4620   5.5699   5.3731   0.3988  -0.2103  -0.3390 |
| trace(B) = (B11 + B22 + B33)/3 = 5.468                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00617354 r_work= 0.0828     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8406  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.78343e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.4620   5.5699   5.3731   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.468                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.78343e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.4620   5.5699   5.3731   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.468                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.78343e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.4620   5.5699   5.3731   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.468                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0100515 r_work= 0.1049     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8110  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.01764e-05 r_work= 0.0051     |
| B(11,22,33,12,13,23)=   7.1275   6.5931   6.5175   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.746                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.01764e-05 r_work= 0.0051     |
| B(11,22,33,12,13,23)=   7.1275   6.5931   6.5175   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.746                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         6.76004e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.5773   6.7188   6.1764  -0.8598   0.0200   0.6227 |
| trace(B) = (B11 + B22 + B33)/3 = 6.824                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0102839 r_work= 0.1059     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8091  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.51045e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.5773   6.7188   6.1764   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.824                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.51045e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.5773   6.7188   6.1764   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.824                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.51045e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.5773   6.7188   6.1764   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.824                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00956051 r_work= 0.0982     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8127  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.54181e-05 r_work= 0.0048     |
| B(11,22,33,12,13,23)=   8.4654   5.7985   5.4883   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.584                                      |
| mean alpha:  1.0012  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.54181e-05 r_work= 0.0048     |
| B(11,22,33,12,13,23)=   8.4654   5.7985   5.4883   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.584                                      |
| mean alpha:  1.0012  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.76869e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.1210   5.9846   5.6871  -0.4486  -0.6196   0.1577 |
| trace(B) = (B11 + B22 + B33)/3 = 6.931                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0105763 r_work= 0.1038     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8032  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.02261e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.1210   5.9846   5.6871   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.931                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.02261e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.1210   5.9846   5.6871   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.931                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         6.15779e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.1210   5.9846   5.6871   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.931                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00907899 r_work= 0.1035     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8171  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         0.000111015 r_work= 0.0104     |
| B(11,22,33,12,13,23)=   6.1082   6.1082   7.7414   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.653                                      |
| mean alpha:  0.9974  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         0.000111015 r_work= 0.0104     |
| B(11,22,33,12,13,23)=   6.1082   6.1082   7.7414   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.653                                      |
| mean alpha:  0.9974  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.92833e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.1727   7.2458   7.2068   0.3352   0.5118   0.7445 |
| trace(B) = (B11 + B22 + B33)/3 = 6.542                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0086211 r_work= 0.1014     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8217  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.74891e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.2093   6.2093   7.2068   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.542                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.74891e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.2093   6.2093   7.2068   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.542                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.74891e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.2093   6.2093   7.2068   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.542                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0168066 r_work= 0.1413     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7790  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.71284e-07 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   8.4545   8.4545   8.3401   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.416                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.71284e-07 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   8.4545   8.4545   8.3401   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.416                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.78011e-30 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.5600   8.5670   8.3593  -0.1351  -0.0554   0.0333 |
| trace(B) = (B11 + B22 + B33)/3 = 8.495                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0170777 r_work= 0.1427     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7772  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.16219e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.5635   8.5635   8.3593   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.495                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.16219e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.5635   8.5635   8.3593   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.495                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.58126e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.5635   8.5635   8.3593  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.495                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00867799 r_work= 0.1021     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8107  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.46994e-05 r_work= 0.0093     |
| B(11,22,33,12,13,23)=   6.6774   6.6774   7.4538  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.936                                      |
| mean alpha:  0.9976  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.46994e-05 r_work= 0.0093     |
| B(11,22,33,12,13,23)=   6.6774   6.6774   7.4538  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.936                                      |
| mean alpha:  0.9976  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.66103e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.9267   8.5394   7.1572  -0.9879  -0.0395   1.1474 |
| trace(B) = (B11 + B22 + B33)/3 = 7.208                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00913216 r_work= 0.1048     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8057  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.14812e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2331   7.2331   7.1572  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.208                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.14812e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2331   7.2331   7.1572  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.208                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.14812e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2331   7.2331   7.1572  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.208                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0142775 r_work= 0.1272     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7735  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.27727e-06 r_work= 0.0030     |
| B(11,22,33,12,13,23)=   8.4840   8.4840   8.0972  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.355                                      |
| mean alpha:  0.9999  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.27727e-06 r_work= 0.0030     |
| B(11,22,33,12,13,23)=   8.4840   8.4840   8.0972  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.355                                      |
| mean alpha:  0.9999  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.22078e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.1645   8.3733   8.0462   0.2081  -0.2029   0.4660 |
| trace(B) = (B11 + B22 + B33)/3 = 8.195                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0137764 r_work= 0.1248     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7772  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.45021e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2689   8.2689   8.0462  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.195                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.45021e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2689   8.2689   8.0462  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.195                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.45733e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2689   8.2689   8.0462  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.195                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00537913 r_work= 0.0815     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8627  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.25933e-07 r_work= 0.0009     |
| B(11,22,33,12,13,23)=   5.1653   5.1653   5.1653   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.165                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.25933e-07 r_work= 0.0009     |
| B(11,22,33,12,13,23)=   5.1653   5.1653   5.1653   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.165                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.87055e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.2701   5.2409   5.9655   0.0543  -0.1968  -0.3110 |
| trace(B) = (B11 + B22 + B33)/3 = 5.492                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00604575 r_work= 0.0867     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8548  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.21022e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.4922   5.4922   5.4922   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.492                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.21022e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.4922   5.4922   5.4922   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.492                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.21022e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.4922   5.4922   5.4922   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.492                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0136155 r_work= 0.1294     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7916  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.38485e-05 r_work= 0.0036     |
| B(11,22,33,12,13,23)=   8.0892   8.0892   8.0892   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.089                                      |
| mean alpha:  1.0008  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.38485e-05 r_work= 0.0036     |
| B(11,22,33,12,13,23)=   8.0892   8.0892   8.0892   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.089                                      |
| mean alpha:  1.0008  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.35376e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.9523   8.1336   9.5178  -0.0406   0.3017  -0.6763 |
| trace(B) = (B11 + B22 + B33)/3 = 8.868                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0161479 r_work= 0.1423     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7742  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         6.75797e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8679   8.8679   8.8679   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.868                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         6.75797e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8679   8.8679   8.8679   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.868                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.12986e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8679   8.8679   8.8679   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.868                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0113542 r_work= 0.1171     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8215  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         0.000165966 r_work= 0.0126     |
| B(11,22,33,12,13,23)=   6.9894   6.9894   6.9894   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.989                                      |
| mean alpha:  0.9986  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         0.000165966 r_work= 0.0126     |
| B(11,22,33,12,13,23)=   6.9894   6.9894   6.9894   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.989                                      |
| mean alpha:  0.9986  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          3.0772e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.5330   8.3048   7.9826  -0.9643  -1.1388  -0.7708 |
| trace(B) = (B11 + B22 + B33)/3 = 7.940                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0142056 r_work= 0.1320     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8022  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.39594e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.9402   7.9402   7.9402   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.940                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.39594e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.9402   7.9402   7.9402   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.940                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.17735e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.9402   7.9402   7.9402  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.940                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0139638 r_work= 0.1193     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7573  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.29136e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2343   8.8299   7.0174  -0.8081  -1.5322  -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.29136e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2343   8.8299   7.0174  -0.8081  -1.5322  -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.16762e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2343   8.8299   7.0174  -0.8081  -1.5322  -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0139638 r_work= 0.1193     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7573  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.29136e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2343   8.8299   7.0174  -0.8081  -1.5322  -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.29136e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2343   8.8299   7.0174  -0.8081  -1.5322  -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.16762e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.2343   8.8299   7.0174  -0.8081  -1.5322  -1.4553 |
| trace(B) = (B11 + B22 + B33)/3 = 8.027                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00673618 r_work= 0.0860     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8220  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.57394e-05 r_work= 0.0039     |
| B(11,22,33,12,13,23)=   6.1457   6.2689   5.1111   0.0000  -0.2328  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.842                                      |
| mean alpha:  0.9996  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.57394e-05 r_work= 0.0039     |
| B(11,22,33,12,13,23)=   6.1457   6.2689   5.1111   0.0000  -0.2328  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.842                                      |
| mean alpha:  0.9996  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.38889e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.0569   6.1086   5.1268  -0.4919  -0.0477   0.1139 |
| trace(B) = (B11 + B22 + B33)/3 = 5.764                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00656226 r_work= 0.0847     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8241  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.15546e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.0569   6.1086   5.1268   0.0000  -0.0477  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.764                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.15546e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.0569   6.1086   5.1268   0.0000  -0.0477  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.764                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.15546e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.0569   6.1086   5.1268   0.0000  -0.0477  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.764                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00807507 r_work= 0.0961     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8141  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.67044e-07 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   6.3164   5.8218   6.2482   0.0000   0.0751  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.129                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.67044e-07 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   6.3164   5.8218   6.2482   0.0000   0.0751  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.129                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.10069e-35 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.3042   5.8650   6.2902  -0.0485   0.0967  -0.0741 |
| trace(B) = (B11 + B22 + B33)/3 = 6.153                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00812905 r_work= 0.0965     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8134  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          1.3082e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.3042   5.8650   6.2902   0.0000   0.0967  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.153                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          1.3082e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.3042   5.8650   6.2902   0.0000   0.0967  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.153                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =                   0 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.3042   5.8650   6.2902   0.0000   0.0967  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.153                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0114948 r_work= 0.1271     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7788  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          5.6154e-05 r_work= 0.0079     |
| B(11,22,33,12,13,23)=   8.6138   8.6829   6.4119   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.903                                      |
| mean alpha:  1.0007  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          5.6154e-05 r_work= 0.0079     |
| B(11,22,33,12,13,23)=   8.6138   8.6829   6.4119   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.903                                      |
| mean alpha:  1.0007  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.75762e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8145   8.6359   6.8993   0.8687  -1.0731  -0.4080 |
| trace(B) = (B11 + B22 + B33)/3 = 8.117                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0119994 r_work= 0.1306     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7731  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.18437e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8145   8.6359   6.8993   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.117                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.18437e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8145   8.6359   6.8993   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.117                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.18437e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8145   8.6359   6.8993   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.117                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00877281 r_work= 0.1077     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8051  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.12282e-05 r_work= 0.0050     |
| B(11,22,33,12,13,23)=   5.2974   6.5835   8.2016   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.694                                      |
| mean alpha:  0.9984  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.12282e-05 r_work= 0.0050     |
| B(11,22,33,12,13,23)=   5.2974   6.5835   8.2016   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.694                                      |
| mean alpha:  0.9984  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.45965e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.0790   6.0597   7.6333   0.2289   0.2566   0.7610 |
| trace(B) = (B11 + B22 + B33)/3 = 6.257                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00768739 r_work= 0.0997     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8172  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.25287e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.0790   6.0597   7.6333   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.257                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.25287e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.0790   6.0597   7.6333   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.257                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.11767e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.0790   6.0597   7.6333   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.257                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0158767 r_work= 0.1321     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7524  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.38572e-05 r_work= 0.0036     |
| B(11,22,33,12,13,23)=   8.9953   8.4037   9.3137   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.904                                      |
| mean alpha:  0.9990  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.38572e-05 r_work= 0.0036     |
| B(11,22,33,12,13,23)=   8.9953   8.4037   9.3137   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.904                                      |
| mean alpha:  0.9990  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.59671e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8352   8.0349   9.0082   0.1639   0.1234   0.5310 |
| trace(B) = (B11 + B22 + B33)/3 = 8.626                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.014963 r_work= 0.1275     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7594  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.65352e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8352   8.0349   9.0082   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.626                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.65352e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8352   8.0349   9.0082   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.626                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.65352e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.8352   8.0349   9.0082   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.626                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0098938 r_work= 0.1051     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7927  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.53715e-05 r_work= 0.0046     |
| B(11,22,33,12,13,23)=   5.9073   6.2198   8.6697   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.932                                      |
| mean alpha:  0.9998  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.53715e-05 r_work= 0.0046     |
| B(11,22,33,12,13,23)=   5.9073   6.2198   8.6697   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.932                                      |
| mean alpha:  0.9998  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.13087e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.1226   6.0781   8.2641  -0.5259   0.1813   0.6015 |
| trace(B) = (B11 + B22 + B33)/3 = 6.822                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00946768 r_work= 0.1029     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7956  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.48252e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.1226   6.0781   8.2641   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.822                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.48252e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.1226   6.0781   8.2641   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.822                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.21648e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.1226   6.0781   8.2641  -0.0000  -0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.822                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00929551 r_work= 0.0994     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8218  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.02531e-05 r_work= 0.0063     |
| B(11,22,33,12,13,23)=   5.6603   5.6603   7.2896   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.203                                      |
| mean alpha:  1.0011  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.02531e-05 r_work= 0.0063     |
| B(11,22,33,12,13,23)=   5.6603   5.6603   7.2896   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.203                                      |
| mean alpha:  1.0011  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.40801e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.9391   7.6049   7.1274  -1.4817   0.4860  -0.2503 |
| trace(B) = (B11 + B22 + B33)/3 = 6.890                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0107581 r_work= 0.1105     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8039  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         6.43289e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.7720   6.7720   7.1274   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.890                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         6.43289e-34 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.7720   6.7720   7.1274   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.890                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.01838e-36 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.7720   6.7720   7.1274   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.890                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0149328 r_work= 0.1368     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7669  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.01931e-06 r_work= 0.0029     |
| B(11,22,33,12,13,23)=   8.4648   8.4648   8.5608   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.497                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.01931e-06 r_work= 0.0029     |
| B(11,22,33,12,13,23)=   8.4648   8.4648   8.5608   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.497                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.93039e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.4788   8.4142   8.7917   0.2418   0.0353  -0.8204 |
| trace(B) = (B11 + B22 + B33)/3 = 8.562                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0151409 r_work= 0.1378     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7654  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =                   0 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.4465   8.4465   8.7917   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.562                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =                   0 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.4465   8.4465   8.7917   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.562                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =                   0 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.4465   8.4465   8.7917   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.562                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0107744 r_work= 0.1193     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7860  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.62492e-05 r_work= 0.0088     |
| B(11,22,33,12,13,23)=   8.1102   8.1102   6.6422   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.621                                      |
| mean alpha:  0.9983  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         7.62492e-05 r_work= 0.0088     |
| B(11,22,33,12,13,23)=   8.1102   8.1102   6.6422   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.621                                      |
| mean alpha:  0.9983  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         4.90767e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.4034   9.0210   6.6581   1.0701   0.0484   0.0416 |
| trace(B) = (B11 + B22 + B33)/3 = 7.028                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00927976 r_work= 0.1092     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8007  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.74068e-35 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2122   7.2122   6.6581   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.028                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.74068e-35 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2122   7.2122   6.6581   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.028                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.74068e-35 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2122   7.2122   6.6581   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.028                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0103689 r_work= 0.1074     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7982  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         0.000112948 r_work= 0.0112     |
| B(11,22,33,12,13,23)=   5.9989   5.9989   8.8187   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.939                                      |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         0.000112948 r_work= 0.0112     |
| B(11,22,33,12,13,23)=   5.9989   5.9989   8.8187   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.939                                      |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.87599e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.8529   7.6654   8.8904  -1.3320  -0.7881  -0.1526 |
| trace(B) = (B11 + B22 + B33)/3 = 7.803                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0123472 r_work= 0.1196     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7775  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.63745e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2592   7.2592   8.8904   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.803                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.63745e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2592   7.2592   8.8904   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.803                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         2.63745e-31 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   7.2592   7.2592   8.8904   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.803                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0106376 r_work= 0.1129     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8088  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.71025e-07 r_work= 0.0004     |
| B(11,22,33,12,13,23)=   6.9485   6.9485   6.9485   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.948                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.71025e-07 r_work= 0.0004     |
| B(11,22,33,12,13,23)=   6.9485   6.9485   6.9485   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.948                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.56154e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.9244   6.9246   6.9212  -0.1257   0.1063   0.0601 |
| trace(B) = (B11 + B22 + B33)/3 = 6.923                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0105669 r_work= 0.1125     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8094  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =                   0 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.9234   6.9234   6.9234   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.923                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =                   0 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.9234   6.9234   6.9234   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.923                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =                   0 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.9234   6.9234   6.9234   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.923                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00648567 r_work= 0.0902     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8401  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.36741e-06 r_work= 0.0010     |
| B(11,22,33,12,13,23)=   5.4786   5.4786   5.4786   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.479                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         1.36741e-06 r_work= 0.0010     |
| B(11,22,33,12,13,23)=   5.4786   5.4786   5.4786   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.479                                      |
| mean alpha:  1.0001  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         5.27128e-30 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   6.0054   5.5042   5.3567   0.0212   0.0060  -0.0449 |
| trace(B) = (B11 + B22 + B33)/3 = 5.622                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          0.00681142 r_work= 0.0926     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.8363  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.65168e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.6221   5.6221   5.6221   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.622                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.65168e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.6221   5.6221   5.6221   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.622                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         8.44144e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   5.6221   5.6221   5.6221   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.622                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0156975 r_work= 0.1360     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7614  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          5.4295e-06 r_work= 0.0020     |
| B(11,22,33,12,13,23)=   8.6643   8.6643   8.6643   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.664                                      |
| mean alpha:  0.9995  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =          5.4295e-06 r_work= 0.0020     |
| B(11,22,33,12,13,23)=   8.6643   8.6643   8.6643   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.664                                      |
| mean alpha:  0.9995  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.24844e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   9.0761   8.3930   7.8696  -0.3029   0.2675   0.5716 |
| trace(B) = (B11 + B22 + B33)/3 = 8.446                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0149699 r_work= 0.1323     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.7668  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.91792e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.4463   8.4463   8.4463   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.446                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         9.91792e-32 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.4463   8.4463   8.4463   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.446                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.51323e-33 r_work= 0.0000     |
| B(11,22,33,12,13,23)=   8.4463   8.4463   8.4463  -0.0000  -0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.446                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: uaniso constr.:   u+s,u,s: 278.93 245.85 33.08 micro-seconds/tick: 4.735
OK: scale_from_ls():  u+s,u,s: 278.93 245.85 33.08 micro-seconds/tick: 4.735

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/bulk_solvent/tst_bulk_solvent_and_scaling_ml.py
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0719954 r_work= 0.2055     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9906  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.35 b_sol=  65.00 target_w =           0.0460826 r_work= 0.1818     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0105  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol=  63.00 target_w =           0.0460741 r_work= 0.1816     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0103  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol=  63.00 target_w =         3.03224e-05 r_work= 0.0033     |
| B(11,22,33,12,13,23)=   4.0376   5.0095  -8.9779  -0.0000  11.9970   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023                                      |
| mean alpha:  1.0010  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.34 b_sol=  63.00 target_w =         3.03224e-05 r_work= 0.0033     |
| B(11,22,33,12,13,23)=   4.0376   5.0095  -8.9779  -0.0000  11.9970   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023                                      |
| mean alpha:  1.0010  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         1.69212e-07 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   4.0376   5.0095  -8.9779  -0.0000  11.9970   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023                                      |
| mean alpha:  0.9994  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         9.36613e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0009   5.0020  -8.9988  -0.0000  12.0003   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         9.36613e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0009   5.0020  -8.9988  -0.0000  12.0003   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.48367e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0009   5.0020  -8.9988  -0.0000  12.0003   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.21602e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 11: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 12: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 13: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 14: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 15: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 16: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 17: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 18: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 19: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 20: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML min.&grid s.:  u+s,u,s: 11.12 9.65 1.47 micro-seconds/tick: 6.402
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0719954 r_work= 0.2055     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9906  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol=  63.00 target_w =           0.0460741 r_work= 0.1816     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0103  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol=  63.00 target_w =         3.03224e-05 r_work= 0.0033     |
| B(11,22,33,12,13,23)=   4.0376   5.0095  -8.9779  -0.0000  11.9970   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023                                      |
| mean alpha:  1.0010  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         1.69212e-07 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   4.0376   5.0095  -8.9779  -0.0000  11.9970   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.023                                      |
| mean alpha:  0.9994  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.98 target_w =         9.36613e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0009   5.0020  -8.9988  -0.0000  12.0003   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.48367e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0009   5.0020  -8.9988  -0.0000  12.0003   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.001                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.21602e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9998   5.0006  -9.0000  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML minimization:  u+s,u,s: 12.23 10.68 1.55 micro-seconds/tick: 6.462
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0719954 r_work= 0.2055     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9906  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19939e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML fix_ksolbsol:  u+s,u,s: 13.53 11.88 1.65 micro-seconds/tick: 6.553
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.046108 r_work= 0.1816     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0096  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19939e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML fix_ksolbsol:  u+s,u,s: 14.85 13.08 1.77 micro-seconds/tick: 6.638
OK: ML fix_all 1:     u+s,u,s: 14.87 13.10 1.77 micro-seconds/tick: 6.623
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0719954 r_work= 0.2055     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9906  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML fix_all 2:     u+s,u,s: 14.90 13.13 1.77 micro-seconds/tick: 6.608
OK: ML fix_all 3:     u+s,u,s: 14.92 13.15 1.77 micro-seconds/tick: 6.593
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =          4.2283e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =          4.2283e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =          4.2274e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19869e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19869e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19869e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19869e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19869e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19869e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19869e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML fix_all 4:     u+s,u,s: 17.55 15.40 2.15 micro-seconds/tick: 6.305
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.046108 r_work= 0.1816     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0096  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         4.19939e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0005  -9.0001  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: exercise_7:       u+s,u,s: 18.85 16.60 2.25 micro-seconds/tick: 6.378
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0429179 r_work= 0.1773     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0109  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =         3.89828e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   3.9997   5.0004  -9.0002  -0.0000  12.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: exercise_8:       u+s,u,s: 19.05 16.78 2.27 micro-seconds/tick: 6.376
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0232684 r_work= 0.0765     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9819  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         5.96387e-06 r_work= 0.0010     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =          4.2274e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0000   5.0000  -9.0000   0.0000  12.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: exercise_9:       u+s,u,s: 21.62 18.95 2.67 micro-seconds/tick: 6.131
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0257632 r_work= 0.0809     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9810  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.35 b_sol=  65.00 target_w =         7.19632e-05 r_work= 0.0042     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0007  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =         3.79203e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: exercise_10:      u+s,u,s: 23.12 20.22 2.90 micro-seconds/tick: 6.020
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =           0.0722999 r_work= 0.1659     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  0.9774  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.50 b_sol=  25.00 target_w =          0.00737664 r_work= 0.0757     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0033  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  20.47 target_w =          0.00728545 r_work= 0.0745     |
| B(11,22,33,12,13,23)=   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.000                                      |
| mean alpha:  1.0015  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  20.47 target_w =         9.03958e-06 r_work= 0.0028     |
| B(11,22,33,12,13,23)=   1.9777   3.9396  -6.0435   0.0000   2.9888   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  20.47 target_w =         9.03958e-06 r_work= 0.0028     |
| B(11,22,33,12,13,23)=   1.9777   3.9396  -6.0435   0.0000   2.9888   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.96 target_w =         3.36797e-07 r_work= 0.0005     |
| B(11,22,33,12,13,23)=   1.9777   3.9396  -6.0435   0.0000   2.9888   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9991  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.96 target_w =         1.70376e-08 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9989   3.9980  -6.0019   0.0000   2.9996   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.96 target_w =         1.70376e-08 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9989   3.9980  -6.0019   0.0000   2.9996   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         4.38786e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9989   3.9980  -6.0019   0.0000   2.9996   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.002                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.90412e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0003  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.90412e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0003  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88782e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9997   4.0003  -6.0003   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =         3.88708e-09 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k_sol & b_sol min.; T= ml-----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k_sol & b_sol min.; T= ml----------------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =                   0 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9998   4.0004  -6.0002   0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: closest to real:  u+s,u,s: 31.90 27.78 4.12 micro-seconds/tick: 5.793
OK: scale_from_ml():  u+s,u,s: 31.90 27.78 4.12 micro-seconds/tick: 5.793

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/alignment.py
D
                A     A     A     T     T
        0.0   0.0   0.0   0.0   0.0   0.0
    A   0.0  -4.0  -5.0  -6.0  -7.0  -8.0
    A   0.0  -1.0  -3.0  -4.0  -5.0  -6.0
    A   0.0  -2.0   0.0  -2.0  -3.0  -4.0
    G   0.0  -3.0  -1.0   1.0  -1.0  -2.0
    G   0.0  -4.0  -2.0   0.0   1.0  -1.0
    T   0.0  -5.0  -3.0  -1.0   0.0   1.0
    T   0.0  -6.0  -4.0  -2.0  -1.0   0.0
I
                A     A     A     T     T
        0.0   0.0   0.0   0.0   0.0   0.0
    A   0.0  -4.0  -1.0  -2.0  -3.0  -4.0
    A   0.0  -5.0  -3.0   0.0  -1.0  -2.0
    A   0.0  -6.0  -4.0  -2.0   1.0   0.0
    G   0.0  -7.0  -5.0  -3.0  -1.0   1.0
    G   0.0  -8.0  -6.0  -4.0  -2.0  -1.0
    T   0.0  -9.0  -7.0  -5.0  -3.0  -1.0
    T   0.0 -10.0  -8.0  -6.0  -4.0  -2.0
M
                A     A     A     T     T
        0.0  -2.0  -3.0  -4.0  -5.0  -6.0
    A  -2.0   1.0  -1.0  -2.0  -3.0  -4.0
    A  -3.0  -1.0   2.0   0.0  -1.0  -2.0
    A  -4.0  -2.0   0.0   3.0   1.0   0.0
    G  -5.0  -3.0  -1.0   1.0   3.0   1.0
    G  -6.0  -4.0  -2.0   0.0   1.0   3.0
    T  -7.0  -5.0  -3.0  -1.0   1.0   2.0
    T  -8.0  -6.0  -4.0  -2.0   0.0   2.0
E
                A     A     A     T     T
        0.0   0.0   0.0   0.0   0.0   0.0
    A   0.0   0.0  -1.0  -1.0  -1.0  -1.0
    A   0.0   1.0   0.0  -1.0  -1.0  -1.0
    A   0.0   1.0   1.0   0.0  -1.0  -1.0
    G   0.0   1.0   1.0   1.0   0.0  -1.0
    G   0.0   1.0   1.0   1.0   1.0   0.0
    T   0.0   1.0   1.0   1.0   0.0   0.0
    T   0.0   1.0   1.0   1.0   0.0   0.0
score=2.0
mmmddmm
AAAGGTT
|||  ||
AAA--TT

1rra vs. 1bli; GLOBAL allignment; mdm78
score=1773.0
mmmmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmmdmmmmmdmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmmiiii
AESSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNGRNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV----
**|    |  || |*  *****  ||* *|*|*|*| **|| *|||*|*   ***||| ***   *  |*| * | |****| |*| |*|  | |*| *|** *****||* |  *|||*| |*    
DNSRYTHFLTQHYDAKPQGRDDR-YCESIMRRRGLT-SPCKDINTFIHGNKRSIKAIC-ENKNG-NPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSIFRRP

1rra vs. 1bli; LOCAL allignment; mdm78
score=2009.0
mmmmmmmmmmmmmmmmdmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmmdmmmmmdmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmm
FKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNGRNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV
|  || |*  *****  ||* *|*|*|*| **|| *|||*|*   ***||| ***   *  |*| * | |****| |*| |*|  | |*| *|** *****||* |  *|||*| |*
FLTQHYDAKPQGRDDR-YCESIMRRRGLT-SPCKDINTFIHGNKRSIKAIC-ENKNG-NPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSI

1rra vs. 1bli; GLOBAL allignment; blosum50
score=267.0
mmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmddddmmmiiimmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmmiiii
AESSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNG---RNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV----
  |    |  || | * |      ||  *|*|*|*|   || *|||*|     **||| *     |||   | |   | |****| |*| | | *| | |  |   *****||* |  *|||*| |*    
DNSRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKRSIKAIC-EN----KNGNPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSIFRRP

1rra vs. 1bli; LOCAL allignment; blosum50
score=287.0
mmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmmmmmmmmmmmmmmmmmmmdmmddddmmmiiimmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmmdmmdmmmmmmmmm
SSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNG---RNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV
|    |  || | * |      ||  *|*|*|*|   || *|||*|     **||| *     |||   | |   | |****| |*| | | *| | |  |   *****||* |  *|||*| |*
SRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKRSIKAIC-EN----KNGNPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVACE-NG-LPVHLDQSI



pretty_print is pretty pretty
              12345678901234567890123456789012345678901234567890     

1rra          SSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLE    
              |    |  || | * |      ||  *|*|*|*|   || *|||*|        
1bli          SRYTHFLTQHYDAK-PQGRDDRYCESIMRRRGLTS-PCKDINTFIHGNKR    

1rra          DVQAICSQGQVTCKNG---RNNCHKSSSTLRITDCRLKGSSKYPNCDYTT    
               **||| *     |||   | |   | |****| |*| | | *| | |      
1bli          SIKAIC-EN----KNGNPHRENLRISKSSFQVTTCKLHGGSPWPPCQYRA    

1rra          TDSQKHIIIACDGNPYVPVHFDASV    
              |   *****||* |  *|||*| |*    
1bli          TAGFRNVVVACE-NG-LPVHLDQSI    

OK

libtbx.python /net/coral/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/invariant_domain.py
OK

endif
endif
libtbx.show_date_and_time -v
Date 2007-05-29 Time 20:51:40 PDT -0700 Seconds since the Epoch 1180497100.57