date
Wed Jul  5 22:41:57 PDT 2006
cat /etc/redhat-release
Red Hat Linux release 7.3 (Valhalla)
gcc -v | & tail -1
gcc version 2.96 20000731 (Red Hat Linux 7.3 2.96-113)
$BUILD_PYTHON_EXE -V
Python 2.4.3
libtbx.show_date_and_time -v
Date 2006-07-05 Time 22:41:58 PDT -0700 Seconds since the Epoch 1152164518.31
libtbx.show_host_and_user
HOST = taipan.lbl.gov
HOSTTYPE = i386-linux
USER = rwgk
boost.show_platform_info
__FILE__ = /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/meta_ext.cpp
__DATE__ = Jul  3 2006
__TIME__ = 17:51:58
__i386__
__linux
__GNUC__ = 2
__GNUC_MINOR__ = 96
__GNUC_PATCHLEVEL__ = 0
__VERSION__ = 2.96 20000731 (Red Hat Linux 7.3 2.96-113)
PY_VERSION = 2.4.3
PYTHON_API_VERSION = 1012
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) = 12
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/taipan/scratch1/rwgk/auto_build/sources/libtbx/libtbx/introspection.py
Virtual memory size: 3,526,656
Resident set size:   2,220,032
Stack size:             53,248
Memory total:  525,316,096
Memory free:    94,519,296
OK

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

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

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

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

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/boost_adaptbx/tst_optional.py
OK

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

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

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

/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_af_4
Total OK: 0

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

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

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

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

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

/net/taipan/scratch1/rwgk/auto_build/build/scitbx/array_family/tst_accessors
Total OK: 1721

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

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

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

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

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

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

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

libtbx.python /net/taipan/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 = 1.08 s overhead = 0.00 s (d[p[i]] -2.72849e-08)
    use_iterators = 1 time = 1.09 s overhead = 0.00 s (d[*p++] -2.72849e-08)
  use_pointers = True
    use_iterators = 0 time = 1.09 s overhead = 0.00 s (*dp[i]  -2.72849e-08)
    use_iterators = 1 time = 1.11 s overhead = 0.00 s (**dpi++ -2.72849e-08)
    use_iterators = 2 time = 1.12 s overhead = 0.00 s (**dpp++ -2.72849e-08)
data_size = 10000 n_repeats = 3000
  use_pointers = False
    use_iterators = 0 time = 1.12 s overhead = 0.00 s (d[p[i]] -3.81988e-08)
    use_iterators = 1 time = 1.11 s overhead = 0.00 s (d[*p++] -3.81988e-08)
  use_pointers = True
    use_iterators = 0 time = 1.11 s overhead = 0.00 s (*dp[i]  -3.81988e-08)
    use_iterators = 1 time = 1.10 s overhead = 0.00 s (**dpi++ -3.81988e-08)
    use_iterators = 2 time = 1.10 s overhead = 0.00 s (**dpp++ -3.81988e-08)
data_size = 100000 n_repeats = 300
  use_pointers = False
    use_iterators = 0 time = 2.88 s overhead = 0.00 s (d[p[i]] 1.17866e-07)
    use_iterators = 1 time = 2.86 s overhead = 0.00 s (d[*p++] 1.17866e-07)
  use_pointers = True
    use_iterators = 0 time = 2.85 s overhead = 0.00 s (*dp[i]  1.17866e-07)
    use_iterators = 1 time = 2.85 s overhead = 0.00 s (**dpi++ 1.17866e-07)
    use_iterators = 2 time = 2.85 s overhead = 0.00 s (**dpp++ 1.17866e-07)
data_size = 1000000 n_repeats = 30
  use_pointers = False
    use_iterators = 0 time = 3.77 s overhead = 0.03 s (d[p[i]] 6.98682e-08)
    use_iterators = 1 time = 3.75 s overhead = 0.03 s (d[*p++] 6.98682e-08)
  use_pointers = True
    use_iterators = 0 time = 3.75 s overhead = 0.03 s (*dp[i]  6.98682e-08)
    use_iterators = 1 time = 3.75 s overhead = 0.03 s (**dpi++ 6.98682e-08)
    use_iterators = 2 time = 3.75 s overhead = 0.03 s (**dpp++ 6.98682e-08)
data_size = 10000000 n_repeats = 3
  use_pointers = False
    use_iterators = 0 time = 4.89 s overhead = 0.19 s (d[p[i]] 1.40757e-06)
    use_iterators = 1 time = 4.89 s overhead = 0.17 s (d[*p++] 1.40757e-06)
  use_pointers = True
    use_iterators = 0 time = 4.90 s overhead = 0.17 s (*dp[i]  1.40757e-06)
    use_iterators = 1 time = 4.89 s overhead = 0.17 s (**dpi++ 1.40757e-06)
    use_iterators = 2 time = 4.89 s overhead = 0.17 s (**dpp++ 1.40757e-06)
OK

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/misc.py
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/python_utils/math_utils.py
OK

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_math.py
time_eigensystem_real_symmetric: 13.414 micro seconds
Testing compatibility of cmath_lgamma and slatec_dlngam... OK
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_r3_rotation.py
u+s,u,s: 12.60 12.55 0.05 micro-seconds/tick: 1.875

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/math/boost_python/tst_gaussian.py
u+s,u,s: 84.39 84.28 0.11 micro-seconds/tick: 3.580

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

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

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

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/fftpack/boost_python/tst_fftpack.py
u+s,u,s: 6.68 6.63 0.05

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/lbfgs_linear_least_squares_fit.py
fit.slope: -3.14205513541
fit.y_intercept: 1.78743051809
 x_obs  y_obs y_calc  diff
  1.00  -1.34  -1.35   0.01
  2.00  -4.51  -4.50  -0.01
  3.00  -7.66  -7.64  -0.02
  4.00 -10.78 -10.78  -0.00
  5.00 -13.92 -13.92   0.01
  6.00 -17.06 -17.06   0.00
  7.00 -20.17 -20.21   0.04
  8.00 -23.38 -23.35  -0.03
  9.00 -26.47 -26.49   0.02
 10.00 -29.65 -29.63  -0.02

libtbx.python /net/taipan/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 15 terms

Least Squares residual: 1.656400
  R2-value            : 0.004774

Maximum deviation between fitted and error free data:
    0.213
Mean deviation between fitted and error free data:
    0.052

Maximum deviation between fitted and observed data:
    0.289
Mean deviation between fitted and observed data:
    0.109

Showing 10 points
   x    y_obs y_ideal y_fit
 0.010  1.342  1.195  1.366
 0.099  2.146  2.061  2.039
 0.188  0.675  0.814  0.780
 0.277  0.340  0.448  0.391
 0.366  2.024  2.025  2.039
 0.455  2.513  2.322  2.338
 0.545  1.142  0.980  0.975
 0.634  1.395  1.301  1.216
 0.723  3.104  2.931  2.893
 0.812  2.421  2.646  2.603
Preparing output for loggraph in a file called
   chebyshev.loggraph

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/scitbx/scitbx/examples/immoptibox_ports.py
Skipping: exercise_lbfgsb() with meyer_function
u+s,u,s: 82.66 82.59 0.07 micro-seconds/tick: 4.161

libtbx.python $CCTBX_DIST/run_tests.py --Quick
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/math/boost_python/tst_math.py
OK

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/boost_python/tst_sgtbx.py
OK

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx.py
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_denominators.py P31
P 31
u+s,u,s: 0.89 0.80 0.09 micro-seconds/tick: 3.556
OK

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

libtbx.python /net/taipan/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: 56.25 56.19 0.06 micro-seconds/tick: 6.791

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_adp_constraints.py P3
P 3
u+s,u,s: 1.67 1.57 0.10 micro-seconds/tick: 5.384

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sgtbx_site_constraints.py
OK

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

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

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal.py I41/acd
I 41/a c d :2
u+s,u,s: 1.29 1.19 0.10 micro-seconds/tick: 4.079
OK

libtbx.python /net/taipan/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: 15.92 15.80 0.12 micro-seconds/tick: 2.180

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_pair_asu_table.py
u+s,u,s: 24.74 24.61 0.13 micro-seconds/tick: 5.960

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_crystal_close_packing.py R-3mr
time groel_sampling: 8.38 seconds
R -3 m :R
u+s,u,s: 11.78 11.64 0.14 micro-seconds/tick: 4.319
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray.py I41/acd
I 41/a c d :2
u+s,u,s: 29.95 29.80 0.15 micro-seconds/tick: 14.867
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller.py P31
P 31
u+s,u,s: 4.60 4.46 0.14 micro-seconds/tick: 8.379
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_reciprocal_space_asu.py P312
P 3 1 2
u+s,u,s: 1.59 1.49 0.10 micro-seconds/tick: 5.113

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_triplet_generator.py P41
P 41
u+s,u,s: 1.74 1.62 0.12 micro-seconds/tick: 6.322

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_emma.py P31
P 31
u+s,u,s: 6.02 5.87 0.15 micro-seconds/tick: 2.218

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_find_centre_of_inversion.py P31
P 31
u+s,u,s: 1.88 1.76 0.12 micro-seconds/tick: 5.141

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_expand_to_p1.py P31
P 31
u+s,u,s: 1.73 1.60 0.13 micro-seconds/tick: 5.944

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_change_basis.py P31
P 31
u+s,u,s: 2.04 1.88 0.16 micro-seconds/tick: 4.810

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_wilson_plot.py P31
P 31
u+s,u,s: 2.30 2.18 0.12 micro-seconds/tick: 6.785

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_derivatives.py P31
P 31
u+s,u,s: 9.58 9.46 0.12 micro-seconds/tick: 10.343

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_fast_gradients.py P31
P 31
u+s,u,s: 11.36 11.09 0.27 micro-seconds/tick: 33.661
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_xray_minimization.py P31
P 31
u+s,u,s: 50.30 50.19 0.11 micro-seconds/tick: 18.198

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/maptbx/tst_real_space_refinement.py
u+s,u,s: 26.81 26.69 0.12 micro-seconds/tick: 34.973

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_maptbx_structure_factors.py P31
P 31
u+s,u,s: 2.12 1.98 0.14 micro-seconds/tick: 5.692

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_merge_equivalents.py P31
P 31
u+s,u,s: 1.87 1.74 0.13 micro-seconds/tick: 5.294
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_miller_fft_map.py P31
P 31
u+s,u,s: 3.93 3.78 0.15 micro-seconds/tick: 2.754

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_sampled_model_density.py P31
P 31
u+s,u,s: 8.35 8.16 0.19 micro-seconds/tick: 2.665

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_fast_nv1995.py F222
F 2 2 2
u+s,u,s: 2.76 2.64 0.12 micro-seconds/tick: 6.950

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/regression/tst_geometry_restraints_2.py
u+s,u,s: 6.14 5.93 0.21 micro-seconds/tick: 2.815

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/development/make_cns_input.py P31
P 31
u+s,u,s: 1.69 1.57 0.12 micro-seconds/tick: 6.186

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

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/sgtbx/sub_lattice_tools.py
u+s,u,s: 1.92 1.85 0.07 micro-seconds/tick: 7.433

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

libtbx.python $CCTBX_DIST/run_examples.py --Quick
/net/taipan/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/taipan/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/taipan/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/taipan/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: (0.16666666666666669, 0.16666666666666669, 0.19, 0.083333333333333343, 0.0, 0.0)
Eigenvectors and values:
  v=(0.00000 -0.00000 1.00000)  lambda=0.1900
  v=(0.85089 -0.52534 -0.00000)  lambda=0.1667
  v=(0.52534 0.85089 0.00000)  lambda=0.1667

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

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

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/cctbx/cctbx/examples/tst_structure_factor_derivatives_3.py P31
P 31
u+s,u,s: 39.57 39.45 0.12 micro-seconds/tick: 0.872

libtbx.python /net/taipan/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: 28.49 28.35 0.14 micro-seconds/tick: 0.888

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

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

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

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

libtbx.python /net/taipan/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/taipan/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
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: 1.69 1.56 0.13 micro-seconds/tick: 6.266

libtbx.python /net/taipan/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, 2.554
fudge factor, phase difference, map skewness: 0.10,  8.52, 2.448
fudge factor, phase difference, map skewness: 0.20, 17.82, 2.084
fudge factor, phase difference, map skewness: 0.30, 26.49, 1.666
fudge factor, phase difference, map skewness: 0.40, 36.43, 0.9761
fudge factor, phase difference, map skewness: 0.50, 46.90, 0.6906
fudge factor, phase difference, map skewness: 0.60, 56.07, 0.3286
fudge factor, phase difference, map skewness: 0.70, 62.03, 0.1353
fudge factor, phase difference, map skewness: 0.80, 72.12, -0.01166
fudge factor, phase difference, map skewness: 0.90, 79.13, 0.01184
fudge factor, phase difference, map skewness: 1.00, 95.91, -0.1931

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, 2.411
fudge factor, phase difference, map skewness: 0.10,  8.75, 2.245
fudge factor, phase difference, map skewness: 0.20, 17.62, 1.84
fudge factor, phase difference, map skewness: 0.30, 25.86, 1.555
fudge factor, phase difference, map skewness: 0.40, 32.49, 1.103
fudge factor, phase difference, map skewness: 0.50, 48.19, 0.3793
fudge factor, phase difference, map skewness: 0.60, 59.67, 0.05046
fudge factor, phase difference, map skewness: 0.70, 69.37, 0.02026
fudge factor, phase difference, map skewness: 0.80, 68.42, -0.1043
fudge factor, phase difference, map skewness: 0.90, 83.71, -0.08676
fudge factor, phase difference, map skewness: 1.00, 90.03, 0.03135

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, 2.599
fudge factor, phase difference, map skewness: 0.10, 11.36, 2.083
fudge factor, phase difference, map skewness: 0.20, 19.11, 1.842
fudge factor, phase difference, map skewness: 0.30, 27.58, 1.514
fudge factor, phase difference, map skewness: 0.40, 33.98, 1.029
fudge factor, phase difference, map skewness: 0.50, 42.79, 0.615
fudge factor, phase difference, map skewness: 0.60, 48.68, 0.4019
fudge factor, phase difference, map skewness: 0.70, 61.65, 0.1059
fudge factor, phase difference, map skewness: 0.80, 69.62, 0.09537
fudge factor, phase difference, map skewness: 0.90, 86.62, 0.02431
fudge factor, phase difference, map skewness: 1.00, 91.60, 0.01178

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, 2.814
fudge factor, phase difference, map skewness: 0.10,  9.92, 2.551
fudge factor, phase difference, map skewness: 0.20, 19.47, 2.013
fudge factor, phase difference, map skewness: 0.30, 27.50, 1.412
fudge factor, phase difference, map skewness: 0.40, 35.21, 1.275
fudge factor, phase difference, map skewness: 0.50, 45.27, 0.5969
fudge factor, phase difference, map skewness: 0.60, 50.31, 0.3663
fudge factor, phase difference, map skewness: 0.70, 67.71, 0.1592
fudge factor, phase difference, map skewness: 0.80, 75.80, -0.0775
fudge factor, phase difference, map skewness: 0.90, 84.21, 0.007836
fudge factor, phase difference, map skewness: 1.00, 86.01, 0.004619

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, 3.128
fudge factor, phase difference, map skewness: 0.10,  9.41, 2.615
fudge factor, phase difference, map skewness: 0.20, 20.95, 2.018
fudge factor, phase difference, map skewness: 0.30, 23.66, 1.496
fudge factor, phase difference, map skewness: 0.40, 33.64, 1.156
fudge factor, phase difference, map skewness: 0.50, 46.18, 0.4336
fudge factor, phase difference, map skewness: 0.60, 46.88, 0.5303
fudge factor, phase difference, map skewness: 0.70, 55.49, 0.3719
fudge factor, phase difference, map skewness: 0.80, 74.24, 0.01868
fudge factor, phase difference, map skewness: 0.90, 79.10, -0.1591
fudge factor, phase difference, map skewness: 1.00, 83.81, 0.09114


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

libtbx.python /net/taipan/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:      2.44424
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:    0.0748069
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:    0.0586707
LBFGS step
functional:  0.000998979 gradient norm:     0.066586
LBFGS step
functional:   0.00289856 gradient norm:     0.873262
functional:  0.000926904 gradient norm:     0.164675
LBFGS step
functional:  0.000721103 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:  0.000437224 gradient norm:    0.0606773
functional:   0.00040312 gradient norm:    0.0132962
LBFGS step
functional:  0.000400413 gradient norm:   0.00486465
LBFGS step
functional:  0.000400027 gradient norm:   0.00909812
LBFGS step
functional:  0.000399624 gradient norm:   0.00699387
LBFGS step
functional:  0.000398287 gradient norm:   0.00462517
LBFGS step
functional:  0.000395684 gradient norm:   0.00493152
LBFGS step
functional:  0.000391549 gradient norm:   0.00839492
LBFGS step
functional:  0.000397073 gradient norm:    0.0313132
functional:  0.000389325 gradient norm:   0.00955153
LBFGS step
functional:  0.000387577 gradient norm:    0.0299193
LBFGS step
functional:  0.000384514 gradient norm:   0.00250465
LBFGS step
functional:  0.000384214 gradient norm:   0.00179247
LBFGS step
functional:  0.000384067 gradient norm:   0.00168089
LBFGS step
functional:  0.000383912 gradient norm:   0.00139484
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: 0.67 0.61 0.06 micro-seconds/tick: 18.551

libtbx.python /net/taipan/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) 0.164790311477
asu a: (1, 2, 3) 0.836117766524
asu a: (2, 3, 4) 0.355264093124
asu a: (3, 4, 5) 0.77755341915
asu a: (4, 5, 6) 0.836726312832

asu b: (5, 6, 7) 0.17451538444
asu b: (0, 1, 2) 0.402629372212
asu b: (3, 4, 5) 0.301766854725
asu b: (1, 2, 3) 0.908006511164
asu b: (4, 5, 6) 0.602754364517

common a: (0, 1, 2) 0.164790311477
common a: (3, 4, 5) 0.77755341915
common a: (1, 2, 3) 0.836117766524
common a: (4, 5, 6) 0.836726312832

common b: (0, 1, 2) 0.402629372212
common b: (3, 4, 5) 0.301766854725
common b: (1, 2, 3) 0.908006511164
common b: (4, 5, 6) 0.602754364517

lone a: (2, 3, 4) 0.355264093124

lone b: (5, 6, 7) 0.17451538444

OK

libtbx.python /net/taipan/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
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
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
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/taipan/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/taipan/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
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
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
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/taipan/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
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
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
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             (  0.0558,  0.7500,  0.4442)
  O1:    1.9654             (  0.4442,  0.0558,  0.7500)
  O1:    1.9654             (  0.7500,  0.4442,  0.0558)
  O1:    2.0157             (  0.5558, -0.0558,  0.2500)
  O1:    2.0157             (  0.2500,  0.5558, -0.0558)
  O1:    2.0157             ( -0.0558,  0.2500,  0.5558)
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             ( -0.0558, -0.7500, -0.4442)
  O1:    1.9654             ( -0.4442, -0.0558, -0.7500)
  O1:    1.9654             ( -0.7500, -0.4442, -0.0558)
  O1:    2.0157             ( -0.5558,  0.0558, -0.2500)
  O1:    2.0157             ( -0.2500, -0.5558,  0.0558)
  O1:    2.0157             (  0.0558, -0.2500, -0.5558)
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             (  0.8476, -0.1524, -0.1524)
  Cr1:   1.9654             (  0.6524, -0.3476,  0.6524)
  Cr1:   2.0157             (  0.3476,  0.3476,  0.3476)
  Cr1:   2.0157             (  0.1524,  0.1524,  0.1524)
O1   pair count:   4       <<  0.2500,  0.5558, -0.0558>>
  Cr1:   1.9654             ( -0.1524,  0.8476, -0.1524)
  Cr1:   1.9654             (  0.6524,  0.6524, -0.3476)
  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             (  0.1524,  0.1524,  0.1524)
  Cr1:   2.0157             (  0.3476,  0.3476,  0.3476)
O1   pair count:   4       << -0.5558,  0.0558, -0.2500>>
  Cr1:   1.9654             ( -0.8476,  0.1524,  0.1524)
  Cr1:   1.9654             ( -0.6524,  0.3476, -0.6524)
  Cr1:   2.0157             ( -0.3476, -0.3476, -0.3476)
  Cr1:   2.0157             ( -0.1524, -0.1524, -0.1524)
O1   pair count:   4       << -0.2500, -0.5558,  0.0558>>
  Cr1:   1.9654             (  0.1524, -0.8476,  0.1524)
  Cr1:   1.9654             ( -0.6524, -0.6524,  0.3476)
  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             ( -0.1524, -0.1524, -0.1524)
  Cr1:   2.0157             ( -0.3476, -0.3476, -0.3476)

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/taipan/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/taipan/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/taipan/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/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/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/tst_wildcard.py
OK

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

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/include/iotbx/pdb/tst_ext.py
u+s,u,s: 2.97 2.80 0.17 micro-seconds/tick: 2.592

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/scalepack/tst_merge.py P31
P 31
u+s,u,s: 2.03 1.90 0.13 micro-seconds/tick: 3.383

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/iotbx/iotbx/mtz/tst.py P31
P 31
u+s,u,s: 3.09 2.94 0.15 micro-seconds/tick: 4.558

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

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

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

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

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

libtbx.python /net/taipan/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: 25.72 25.46 0.26 micro-seconds/tick: 16.723
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
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) 15.708493924
(1, 0, 1) 36.2626337008
(1, 0, 2) 7.77312576362
(1, 1, 0) 14.9039425672
(1, 1, 1) 0.975009858138
(2, 0, 0) 15.8407980479
(2, 0, 1) 13.6738859288
OK

libtbx.python $MMTBX_DIST/run_tests.py
libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/refinement/tst_rigid_body.py
|-----------------------------------------------------------------------------|
|                                                                             |
| all [41.9-2.00]  high resolution [6.0-2.00]  low resolution [41.9-6.00]     |
| r_work = 0.0000  r_work = 0.0000             r_work = 0.0152                |
| r_free = 0.0000  r_free = 0.0000             r_free = 0.0131                |
|                                                                             |
| scale (work) = 1.0000  scale (free) = 1.0000  ksol = 0.00  Bsol = 0.00      |
|                                                                             |
| 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                                                      |
|                                                                             |
| Target ls_wunit_k1:  work = 0.000000E+00  free = 0.000000E+00               |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| 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  0.0000E+00  0.0000E+00|
|  2:  2.8845 -  2.2896 1.00   2197  237 0.0000 0.0000  0.0000E+00  0.0000E+00|
|  3:  2.2896 -  2.0001 1.00   2153  247 0.0000 0.0000  0.0000E+00  0.0000E+00|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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 1.000   0.000   0.000   1.000       0.000 |
|  2:  2.8845 -  2.2896  2197   237 1.000   0.000   0.000   1.000       0.000 |
|  3:  2.2896 -  2.0001  2153   247 1.000   0.000   0.000   1.000       0.000 |
|alpha:            min =       1.0000 max =       1.0000 mean =       1.0000  |
|beta:             min =       0.0000 max =       0.0000 mean =       0.0000  |
|figures of merit: min =       1.0000 max =       1.0000 mean =       1.0000  |
|phase err.(work): min =       0.0000 max =       0.0000 mean =       0.0000  |
|phase err.(test): min =       0.0000 max =       0.0000 mean =       0.0000  |
|-----------------------------------------------------------------------------|
test 1: 
High resolution cutoffs for mz-protocol:  ['3.854', '2.000']

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

|-rigid body refinement: Euler angles xyz (macro cycle = 1; iterations = 17)--|
| resolution range: 41.944 - 3.855 (1010 reflections) convergence test = on   |
| r_work = 0.010563 r_free = 0.009630 target = 0.000112                       |
|                         rotation (deg.)                translation (A)      |
| group    1:    0.0000   0.0000   0.0000      -2.4990  -2.5001  -2.5004      |
|-----------------------------------------------------------------------------|

|-rigid body refinement: Euler angles xyz (macro cycle = 2; iterations = 7)---|
| resolution range: 41.944 - 3.855 (1010 reflections) convergence test = on   |
| r_work = 0.010556 r_free = 0.009638 target = 0.000112                       |
|                         rotation (deg.)                translation (A)      |
| group    1:    0.0000   0.0000   0.0000      -2.4990  -2.5001  -2.5004      |
|-----------------------------------------------------------------------------|

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

|-rigid body refinement: Euler angles xyz (macro cycle = 1; iterations = 6)---|
| resolution range: 41.944 - 2.000 (6650 reflections) convergence test = on   |
| r_work = 0.000448 r_free = 0.000438 target = 0.000000                       |
|                         rotation (deg.)                translation (A)      |
| group    1:    0.0000   0.0000   0.0000      -2.5000  -2.5000  -2.5000      |
|-----------------------------------------------------------------------------|

|-rigid body refinement: Euler angles xyz (macro cycle = 2; iterations = 22)--|
| resolution range: 41.944 - 2.000 (6650 reflections) convergence test = on   |
| r_work = 0.000448 r_free = 0.000438 target = 0.000000                       |
|                         rotation (deg.)                translation (A)      |
| group    1:    0.0000   0.0000   0.0000      -2.5000  -2.5000  -2.5000      |
|-----------------------------------------------------------------------------|
finite_differences_test: 
|-----------------------------------------------------------------------------|
|                                                                             |
| all [11.1-1.00]  high resolution [6.0-1.00]  low resolution [11.1-6.00]     |
| r_work = 0.1137  r_work = 0.1192             r_work = 0.0451                |
| r_free = 0.1137  r_free = 0.1192             r_free = 0.0451                |
|                                                                             |
| scale (work) = 0.9924  scale (free) = 0.9924  ksol = 0.00  Bsol = 0.00      |
|                                                                             |
| 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                                                      |
|                                                                             |
| Target ls_wunit_k1:  work = 7.568666E-03  free = 7.568666E-03               |
|-----------------------------------------------------------------------------|
u+s,u,s: 86.56 85.63 0.93 micro-seconds/tick: 9.505

libtbx.python /net/taipan/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||       3.295||      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|       1.032||            ||                     |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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||       3.295||  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|       1.032||            ||                     |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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||    1770.938||  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|     948.724||            ||                     |
|-----------------------------------------------------------------------------|


|-----------------------------------------------------------------------------|
|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||       3.295||      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|       1.032||            ||                     |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|                             Wilson B = None                                 |
|                                                                             |
| Reference model:                    | Current model:                        |
|     min      max      mean          |     min      max      mean            |
|   0.760    2.240     1.221          |   0.850    1.880     1.187            |
| number of B <   1.0: 12             |  number of B <   1.0: 10              |
| number of B > 100.0: 0              |  number of B > 100.0: 0               |
|                                                                             |
| Number of anisotropically refinable ADP = 0 out of 33 total                 |
|-----------------------------------------------------------------------------|



|-----------------------------------------------------------------------------|
|                             Wilson B = None                                 |
|                                                                             |
| Reference model:                    | Current model:                        |
|     min      max      mean          |     min      max      mean            |
|   0.850    1.880     1.187          |   0.850    1.880     1.187            |
| number of B <   1.0: 10             |  number of B <   1.0: 10              |
| number of B > 100.0: 0              |  number of B > 100.0: 0               |
|                                                                             |
| Number of anisotropically refinable ADP = 0 out of 33 total                 |
|-----------------------------------------------------------------------------|


libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel.py
P 1
P 4
C 1 2/c 1
u+s,u,s: 106.75 106.23 0.52 micro-seconds/tick: 13.063

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tst_fmodel_fd.py
P 1
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P -1
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 1 2 1
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
C 1 2/c 1
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 2 2 2
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
I m m a
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 4
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 41
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
I 41/a c d :2
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 3
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 31
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 3 1 m
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
R -3 c :H
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 6
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 63/m m c
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
P 2 3
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
I a -3 d
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
   ls_wunit_k1
   ls_wunit_k2
   ls_wunit_kunit
   ls_wunit_k1_fixed
   ls_wunit_k1ask3_fixed
   ls_wexp_k1
   ls_wexp_k2
   ls_wexp_kunit
   ls_wff_k1
   ls_wff_k2
   ls_wff_kunit
   ls_wff_k1_fixed
   ls_wff_k1ask3_fixed
   lsm_k1
   lsm_k2
   lsm_kunit
   lsm_k1_fixed
   lsm_k1ask3_fixed
   ml
u+s,u,s: 899.71 892.84 6.87 micro-seconds/tick: 25.202

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/ncs/tst_restraints.py
u+s,u,s: 2.52 2.47 0.05 micro-seconds/tick: 3.910

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/ncs/tst_restraints.py
u+s,u,s: 10.93 10.76 0.17 micro-seconds/tick: 2.349

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/regression/tst_adp_restraints.py
u+s,u,s: 4.02 3.85 0.17 micro-seconds/tick: 2.099

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/scaling/tst_scaling.py
very_quick_erf*15000000 optimized=False: 31.34 s
very_quick_erf*15000000 optimized=True: 3.73 s
quick_ei0*5000000 optimized=False: 4.11 s
quick_ei0*5000000 optimized=True: 4.69 s
OK

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

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

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

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/monomer_library/tst_tyr_from_gly_and_bnz.py
  Monomer Library directory:
    "/net/taipan/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: 0.05, per 1000 atoms: 4.17

  Monomer Library directory:
    "/net/taipan/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: 0.09, per 1000 atoms: 7.50

geo_tyr
  Number of disulfides: simple=0, symmetry=0
  Time building geometry restraints manager: 0.04 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 -     3.15: 4
        3.15 -     3.53: 6
        3.53 -     3.90: 8
        3.90 -     4.28: 2
        4.28 -     4.66: 9
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw
  " CD2 TYR     1 " - " CE1 TYR     1 "  2.772 2.533
  " CD1 TYR     1 " - " CE2 TYR     1 "  2.773 2.533
  " CG  TYR     1 " - " CZ  TYR     1 "  2.797 2.267
  " C   TYR     1 " - " CG  TYR     1 "  2.865 2.267
  " O   TYR     1 " - " CG  TYR     1 "  3.226 3.220
  ... (remaining 24 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: 4.15715
    bond_residual_sum (n=12): 0.630997
    nonbonded_residual_sum (n=29): 0.587045
    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: 0.04 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 3.400
  " CD2 BNZ     2 " - " CE1 BNZ     2 "  2.772 2.533
  ... (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: 15.6457
    bond_residual_sum (n=11): 0.970446
    nonbonded_residual_sum (n=33): 12.4201
    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/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/hydrogens/build_hydrogens.py
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/arg.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.15, per 1000 atoms: 12.50

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/taipan/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: 0.12, per 1000 atoms: 5.00
  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: 0.04 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 -     2.68: 27
        2.68 -     3.20: 30
        3.20 -     3.72: 34
        3.72 -     4.24: 26
        4.24 -     4.76: 31
  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 143 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: 59.5404
    bond_residual_sum (n=23): 43.5818
    nonbonded_residual_sum (n=148): 0.401844
    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: 59.5404
  bond_residual_sum (n=23): 43.5818
  nonbonded_residual_sum (n=148): 0.401844
  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: 782.779

Energies after minimization:
target: 2.16128
  bond_residual_sum (n=23): 0.0230452
  nonbonded_residual_sum (n=148): 1.44523
  angle_residual_sum (n=39): 0.534692
  dihedral_residual_sum (n=8): 0.13943
  chirality_residual_sum (n=1): 0.017907
  planarity_residual_sum (n=2): 0.00097234
  norm of gradients: 8.52594e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/lys.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.09, per 1000 atoms: 9.00

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/taipan/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: 0.11, per 1000 atoms: 4.40
  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: 0.02 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 -     1.56: 9
        1.56 -     2.36: 25
        2.36 -     3.17: 59
        3.17 -     3.97: 48
        3.97 -     4.78: 41
  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 177 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: 27.5582
    bond_residual_sum (n=21): 14.692
    nonbonded_residual_sum (n=182): 0.0935827
    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: 27.5582
  bond_residual_sum (n=21): 14.692
  nonbonded_residual_sum (n=182): 0.0935827
  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: 484.198

Energies after minimization:
target: 0.606765
  bond_residual_sum (n=21): 0.00276303
  nonbonded_residual_sum (n=182): 0.14388
  angle_residual_sum (n=39): 0.377241
  dihedral_residual_sum (n=6): 0.0617975
  chirality_residual_sum (n=1): 0.0210834
  planarity_residual_sum (n=1): 2.27721e-15
  norm of gradients: 1.45827e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ala.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.05, per 1000 atoms: 8.33

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/taipan/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
  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: 0.03 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 1.833
  " C   ALA     1 " - "HB2  ALA     1 "  2.615 1.933
  ... (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): 9.3576e-13
  chirality_residual_sum (n=1): 0.0188403
  planarity_residual_sum (n=1): 3.05596e-19
  norm of gradients: 9.3273e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/gly.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.04, per 1000 atoms: 8.00

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/taipan/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: 0.03, per 1000 atoms: 4.29
  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: 0.03 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 2.167
  " 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 2.167
  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): 2.77419e-15
  nonbonded_residual_sum (n=6): 0
  angle_residual_sum (n=9): 0.13971
  dihedral_residual_sum (n=1): 1.02926e-14
  chirality_residual_sum (n=0): 0
  planarity_residual_sum (n=1): 5.00522e-16
  norm of gradients: 8.50469e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/his.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.09, per 1000 atoms: 8.18

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/taipan/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: 0.10, per 1000 atoms: 5.56
  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: 0.03 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 -     2.85: 14
        2.85 -     3.33: 19
        3.33 -     3.82: 21
        3.82 -     4.30: 13
        4.30 -     4.79: 15
  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 77 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: 27.8228
    bond_residual_sum (n=18): 16.2986
    nonbonded_residual_sum (n=82): 0
    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: 27.8228
  bond_residual_sum (n=18): 16.2986
  nonbonded_residual_sum (n=82): 0
  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: 0.310556
  bond_residual_sum (n=18): 0.00295388
  nonbonded_residual_sum (n=82): 0.0216123
  angle_residual_sum (n=30): 0.253279
  dihedral_residual_sum (n=3): 0.0122132
  chirality_residual_sum (n=1): 0.0204813
  planarity_residual_sum (n=2): 1.70673e-05
  norm of gradients: 1.67425e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ile.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.08, per 1000 atoms: 8.89

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/taipan/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: 0.10, per 1000 atoms: 5.00
  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: 0.03 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: 1250.78
    bond_residual_sum (n=18): 73.4561
    nonbonded_residual_sum (n=131): 1.78373
    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: 1250.78
  bond_residual_sum (n=18): 73.4561
  nonbonded_residual_sum (n=131): 1.78373
  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: 1975.1

Energies after minimization:
target: 468.73
  bond_residual_sum (n=18): 0.100701
  nonbonded_residual_sum (n=131): 3.04478
  angle_residual_sum (n=33): 463.605
  dihedral_residual_sum (n=5): 1.96075
  chirality_residual_sum (n=2): 0.0181844
  planarity_residual_sum (n=1): 0.000934337
  norm of gradients: 3.64288e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/leu.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.08, per 1000 atoms: 8.89

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/taipan/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: 0.10, per 1000 atoms: 4.55
  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: 0.03 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: 81.9297
    bond_residual_sum (n=18): 38.4452
    nonbonded_residual_sum (n=166): 24.0123
    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: 81.9297
  bond_residual_sum (n=18): 38.4452
  nonbonded_residual_sum (n=166): 24.0123
  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: 807.361

Energies after minimization:
target: 3.70968
  bond_residual_sum (n=18): 0.0260141
  nonbonded_residual_sum (n=166): 1.47424
  angle_residual_sum (n=33): 0.873992
  dihedral_residual_sum (n=5): 1.31309
  chirality_residual_sum (n=2): 0.0223345
  planarity_residual_sum (n=1): 2.01571e-15
  norm of gradients: 1.73534e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/phe.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.10, per 1000 atoms: 8.33

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/taipan/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: 0.10, per 1000 atoms: 5.00
  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 -     2.83: 19
        2.83 -     3.32: 25
        3.32 -     3.81: 16
        3.81 -     4.31: 11
        4.31 -     4.80: 25
  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 91 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: 30.4027
    bond_residual_sum (n=20): 19.3992
    nonbonded_residual_sum (n=96): 1.39216
    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): 0.01

Energies at start of minimization:
target: 30.4027
  bond_residual_sum (n=20): 19.3992
  nonbonded_residual_sum (n=96): 1.39216
  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: 455.299

Energies after minimization:
target: 0.424633
  bond_residual_sum (n=20): 0.0121589
  nonbonded_residual_sum (n=95): 0.0862657
  angle_residual_sum (n=33): 0.269303
  dihedral_residual_sum (n=3): 0.0381774
  chirality_residual_sum (n=1): 0.0187277
  planarity_residual_sum (n=2): 3.38092e-15
  norm of gradients: 1.33077e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/tyr.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.10, per 1000 atoms: 7.69

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/taipan/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: 0.11, per 1000 atoms: 5.24
  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: 0.04 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 -     2.77: 17
        2.77 -     3.28: 16
        3.28 -     3.78: 28
        3.78 -     4.28: 13
        4.28 -     4.78: 25
  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 1.933
  "HA   TYR     1 " - "HB2  TYR     1 "  2.442 1.600
  ... (remaining 94 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: 40.7025
    bond_residual_sum (n=21): 28.8817
    nonbonded_residual_sum (n=99): 0.00767341
    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: 40.7025
  bond_residual_sum (n=21): 28.8817
  nonbonded_residual_sum (n=99): 0.00767341
  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: 573.519

Energies after minimization:
target: 0.403008
  bond_residual_sum (n=21): 0.00376557
  nonbonded_residual_sum (n=99): 0.0746502
  angle_residual_sum (n=34): 0.274608
  dihedral_residual_sum (n=4): 0.0305244
  chirality_residual_sum (n=1): 0.0187801
  planarity_residual_sum (n=2): 0.000680617
  norm of gradients: 1.1547e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/trp.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.14, per 1000 atoms: 9.33

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/taipan/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: 0.13, per 1000 atoms: 5.42
  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: 0.03 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 -     2.83: 18
        2.83 -     3.32: 30
        3.32 -     3.81: 26
        3.81 -     4.30: 24
        4.30 -     4.79: 31
  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 124 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=129): 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=129): 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: 0.278592
  bond_residual_sum (n=25): 0.00650553
  nonbonded_residual_sum (n=129): 0
  angle_residual_sum (n=42): 0.252833
  dihedral_residual_sum (n=3): 6.02952e-13
  chirality_residual_sum (n=1): 0.0192529
  planarity_residual_sum (n=2): 2.27915e-15
  norm of gradients: 8.61114e-06
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/thr.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.07, per 1000 atoms: 8.75

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/taipan/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: 5.38
  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: 0.03 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: 41.9888
    bond_residual_sum (n=12): 24.73
    nonbonded_residual_sum (n=44): 0.0634987
    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: 41.9888
  bond_residual_sum (n=12): 24.73
  nonbonded_residual_sum (n=44): 0.0634987
  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: 845.041

Energies after minimization:
target: 0.307825
  bond_residual_sum (n=12): 0.00188959
  nonbonded_residual_sum (n=44): 0.00310898
  angle_residual_sum (n=21): 0.279099
  dihedral_residual_sum (n=3): 0.000232089
  chirality_residual_sum (n=2): 0.0234957
  planarity_residual_sum (n=1): 3.18931e-16
  norm of gradients: 1.0038e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/val.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.07, per 1000 atoms: 8.75

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/taipan/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: 0.08, per 1000 atoms: 5.00
  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: 0.03 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 1.933
  ... (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: 64.4875
    bond_residual_sum (n=15): 47.3506
    nonbonded_residual_sum (n=74): 0.526769
    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: 64.4875
  bond_residual_sum (n=15): 47.3506
  nonbonded_residual_sum (n=74): 0.526769
  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: 882.216

Energies after minimization:
target: 0.396236
  bond_residual_sum (n=15): 0.00109573
  nonbonded_residual_sum (n=74): 0.112962
  angle_residual_sum (n=27): 0.23705
  dihedral_residual_sum (n=4): 0.0290596
  chirality_residual_sum (n=2): 0.015864
  planarity_residual_sum (n=1): 0.000204325
  norm of gradients: 1.37823e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/cys.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.06, per 1000 atoms: 8.57

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/taipan/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: 0.06, per 1000 atoms: 5.45
  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 1.933
  ... (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: 60.0107
    bond_residual_sum (n=10): 32.5394
    nonbonded_residual_sum (n=29): 0.0383642
    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: 60.0107
  bond_residual_sum (n=10): 32.5394
  nonbonded_residual_sum (n=29): 0.0383642
  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: 705.66

Energies after minimization:
target: 0.298138
  bond_residual_sum (n=10): 0.00162971
  nonbonded_residual_sum (n=29): 6.56399e-05
  angle_residual_sum (n=16): 0.277211
  dihedral_residual_sum (n=3): 1.73704e-06
  chirality_residual_sum (n=1): 0.0192297
  planarity_residual_sum (n=1): 2.14664e-08
  norm of gradients: 1.10087e-05
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
/net/taipan/scratch1/rwgk/auto_build/sources/regression/hydrogens/ser.pdb
  Monomer Library directory:
    "/net/taipan/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: 0.05, per 1000 atoms: 7.14

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/taipan/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
  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: 0.03 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 1.933
  "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: 21.3981
    bond_residual_sum (n=10): 13.8342
    nonbonded_residual_sum (n=29): 0.29357
    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: 21.3981
  bond_residual_sum (n=10): 13.8342
  nonbonded_residual_sum (n=29): 0.29357
  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: 480.26

Energies after minimization:
target: 0.36904
  bond_residual_sum (n=10): 0.000845077
  nonbonded_residual_sum (n=29): 0.110287
  angle_residual_sum (n=16): 0.235222
  dihedral_residual_sum (n=3): 0.00655037
  chirality_residual_sum (n=1): 0.0161358
  planarity_residual_sum (n=1): 9.41617e-12
  norm of gradients: 9.72471e-06

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/max_lik/tst_maxlik.py
u+s,u,s: 65.47 65.31 0.16 micro-seconds/tick: 15.027

libtbx.python /net/taipan/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
Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)
u+s,u,s: 16.30 15.44 0.86 micro-seconds/tick: 21.371

libtbx.python /net/taipan/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
Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)
u+s,u,s: 62.55 61.76 0.79 micro-seconds/tick: 11.064
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
Hall: -I 4 2c (1/2*x+1/2*y+1/12,-1/2*x+1/2*y-1/12,z-1/4)
u+s,u,s: 198.56 193.30 5.26 micro-seconds/tick: 32.530
OK

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/dynamics/tst_cartesian_dynamics.py
u+s,u,s: 11.49 11.30 0.19 micro-seconds/tick: 3.255

libtbx.python /net/taipan/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: 132.49 131.00 1.49 micro-seconds/tick: 8.235

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/tls/tst_tls_refinement_fft.py
random_seed: 1155574797
|-----------------------------------------------------------------------------|
| 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                                       |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|                                                                             |
| all [11.8-1.50]  high resolution [6.0-1.50]  low resolution [11.8-6.00]     |
| r_work = 0.0000  r_work = 0.0000             r_work = 0.0000                |
| r_free = 0.0000  r_free = 0.0000             r_free = 0.0000                |
|                                                                             |
| scale (work) = 1.0000  scale (free) = 1.0000  ksol = 0.00  Bsol = 0.00      |
|                                                                             |
| 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                                                      |
|                                                                             |
| Target ls_wunit_k1:  work = 0.000000E+00  free = 0.000000E+00               |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 11.8227 -  1.5003 1.00    909   48 0.0000 0.0000  0.0000E+00  0.0000E+00|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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   909    48 1.000   0.000   0.000   1.000       0.000 |
|alpha:            min =       1.0000 max =       1.0000 mean =       1.0000  |
|beta:             min =       0.0000 max =       0.0000 mean =       0.0000  |
|figures of merit: min =       1.0000 max =       1.0000 mean =       1.0000  |
|phase err.(work): min =       0.0000 max =       0.0000 mean =       0.0000  |
|phase err.(test): min =       0.0000 max =       0.0000 mean =       0.0000  |
|-----------------------------------------------------------------------------|
|-----------------------------------------------------------------------------|
|                                                                             |
| all [11.8-1.50]  high resolution [6.0-1.50]  low resolution [11.8-6.00]     |
| r_work = 0.4962  r_work = 0.5188             r_work = 0.1125                |
| r_free = 0.3230  r_free = 0.4117             r_free = 0.0000                |
|                                                                             |
| scale (work) = 1.0747  scale (free) = 1.0076  ksol = 0.00  Bsol = 0.00      |
|                                                                             |
| 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                                                      |
|                                                                             |
| Target ls_wunit_k1:  work = 1.779740E-01  free = 4.039637E-02               |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 11.8227 -  1.5003 1.00    909   48 0.4962 0.3230  1.7797E-01  4.0396E-02|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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   909    48 0.425  56.704  59.733   0.996      21.246 |
|alpha:            min =       0.9964 max =       0.9964 mean =       0.9964  |
|beta:             min =      21.2463 max =      21.2463 mean =      21.2463  |
|figures of merit: min =       0.0004 max =       0.9995 mean =       0.4254  |
|phase err.(work): min =       0.0000 max =      89.9699 mean =      56.7043  |
|phase err.(test): min =       0.0000 max =      89.7867 mean =      59.7330  |
|-----------------------------------------------------------------------------|
********************************************************************************
 
 0.0 
 
|-TLS refinement: start model-------------------------------------------------|
| target_work(ls_wunit_k1) = 1.779740e-01  r_work = 0.4962  r_free = 0.3230   |
|-----------------------------------------------------------------------------|
|-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=  0.0000 T22=  0.0000 T33=  0.0000 T12=  0.0000 T13=  0.0000 T23=  0.0000|
|L11=  0.0000 L22=  0.0000 L33=  0.0000 L12=  0.0000 L13=  0.0000 L23=  0.0000|
|S11=  0.0000 S22=  0.0000 S33=  0.0000 S12=  0.0000 S13=  0.0000 S21=  0.0000|
|S23=  0.0000 S31=  0.0000 S32=  0.0000                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.0000 T22=  0.0000 T33=  0.0000 T12=  0.0000 T13=  0.0000 T23=  0.0000|
|L11=  0.0000 L22=  0.0000 L33=  0.0000 L12=  0.0000 L13=  0.0000 L23=  0.0000|
|S11=  0.0000 S22=  0.0000 S33=  0.0000 S12=  0.0000 S13=  0.0000 S21=  0.0000|
|S23=  0.0000 S31=  0.0000 S32=  0.0000                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.0000 T22=  0.0000 T33=  0.0000 T12=  0.0000 T13=  0.0000 T23=  0.0000|
|L11=  0.0000 L22=  0.0000 L33=  0.0000 L12=  0.0000 L13=  0.0000 L23=  0.0000|
|S11=  0.0000 S22=  0.0000 S33=  0.0000 S12=  0.0000 S13=  0.0000 S21=  0.0000|
|S23=  0.0000 S31=  0.0000 S32=  0.0000                                       |
|-----------------------------------------------------------------------------|

|-TLS refinement: after macrocycle 1------------------------------------------|
| iso = 0       aniso = 36      pos. def. = 36      non-pos. def. = 0         |
| Total B(isotropic equivalent): min = 16.85    max = 31.46    mean = 24.87   |
| Isotropic B only:              min = 16.85    max = 31.46    mean = 24.87   |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
|                     Distribution of isotropic B-factors:                    |
|            Isotropic                |             Total                     |
|     16.853 -   18.313:      12      |       16.853 -   18.313:      12      |
|     18.313 -   19.774:       0      |       18.313 -   19.774:       0      |
|     19.774 -   21.234:       0      |       19.774 -   21.234:       0      |
|     21.234 -   22.695:       0      |       21.234 -   22.695:       0      |
|     22.695 -   24.155:       0      |       22.695 -   24.155:       0      |
|     24.155 -   25.616:       0      |       24.155 -   25.616:       0      |
|     25.616 -   27.076:      12      |       25.616 -   27.076:      12      |
|     27.076 -   28.537:       0      |       27.076 -   28.537:       0      |
|     28.537 -   29.997:       0      |       28.537 -   29.997:       0      |
|     29.997 -   31.458:      12      |       29.997 -   31.458:      12      |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =    5.4095    5.5841    7.5222                |
|T11=  0.0311 T22=  0.2245 T33=  0.3261 T12=  0.1288 T13=  0.1854 T23=  0.2795|
|L11=  0.0010 L22=  0.0002 L33= -0.0000 L12= -0.0006 L13= -0.0001 L23=  0.0001|
|S11=  0.0045 S22= -0.0010 S33= -0.0035 S12=  0.0094 S13=  0.0104 S21=  0.0030|
|S23= -0.0034 S31=  0.0064 S32=  0.0018                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.1970 T22=  0.3580 T33=  0.4453 T12=  0.1513 T13=  0.1686 T23=  0.2676|
|L11=  0.0010 L22=  0.0006 L33=  0.0002 L12= -0.0010 L13=  0.0002 L23=  0.0001|
|S11=  0.0061 S22= -0.0005 S33= -0.0056 S12=  0.0111 S13=  0.0095 S21= -0.0022|
|S23= -0.0097 S31=  0.0002 S32=  0.0053                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.2883 T22=  0.4182 T33=  0.4861 T12=  0.1331 T13=  0.1987 T23=  0.2371|
|L11=  0.0010 L22=  0.0008 L33=  0.0003 L12= -0.0011 L13=  0.0003 L23=  0.0002|
|S11=  0.0038 S22= -0.0039 S33=  0.0001 S12=  0.0116 S13=  0.0094 S21= -0.0043|
|S23= -0.0089 S31=  0.0008 S32=  0.0038                                       |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| target_work(ls_wunit_k1) = 1.679606e-02  r_work = 0.1329  r_free = 0.1265   |
|-----------------------------------------------------------------------------|
|-TLS refinement: final values------------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =    5.4095    5.5841    7.5222                |
|T11=  0.0311 T22=  0.2245 T33=  0.3261 T12=  0.1288 T13=  0.1854 T23=  0.2795|
|L11=  0.0010 L22=  0.0002 L33= -0.0000 L12= -0.0006 L13= -0.0001 L23=  0.0001|
|S11=  0.0045 S22= -0.0010 S33= -0.0035 S12=  0.0094 S13=  0.0104 S21=  0.0030|
|S23= -0.0034 S31=  0.0064 S32=  0.0018                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.1970 T22=  0.3580 T33=  0.4453 T12=  0.1513 T13=  0.1686 T23=  0.2676|
|L11=  0.0010 L22=  0.0006 L33=  0.0002 L12= -0.0010 L13=  0.0002 L23=  0.0001|
|S11=  0.0061 S22= -0.0005 S33= -0.0056 S12=  0.0111 S13=  0.0095 S21= -0.0022|
|S23= -0.0097 S31=  0.0002 S32=  0.0053                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.2883 T22=  0.4182 T33=  0.4861 T12=  0.1331 T13=  0.1987 T23=  0.2371|
|L11=  0.0010 L22=  0.0008 L33=  0.0003 L12= -0.0011 L13=  0.0003 L23=  0.0002|
|S11=  0.0038 S22= -0.0039 S33=  0.0001 S12=  0.0116 S13=  0.0094 S21= -0.0043|
|S23= -0.0089 S31=  0.0008 S32=  0.0038                                       |
|-----------------------------------------------------------------------------|
 
 [<mmtbx_tls_ext.tlso object at 0x44483644>, <mmtbx_tls_ext.tlso object at 0x444834dc>, <mmtbx_tls_ext.tlso object at 0x444835f4>] 
 
|-TLS refinement: start model-------------------------------------------------|
| target_work(ls_wunit_k1) = 1.779740e-01  r_work = 0.4962  r_free = 0.3230   |
|-----------------------------------------------------------------------------|
|-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=  0.1100 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                                       |
|-----------------------------------------------------------------------------|

|-TLS refinement: after macrocycle 1------------------------------------------|
| 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      |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
|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                                       |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| target_work(ls_wunit_k1) = 2.491983e-23  r_work = 0.0000  r_free = 0.0000   |
|-----------------------------------------------------------------------------|
|-TLS refinement: final values------------------------------------------------|
|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                                       |
|-----------------------------------------------------------------------------|
 
 None 
 
|-TLS refinement: start model-------------------------------------------------|
| target_work(ls_wunit_k1) = 1.779740e-01  r_work = 0.4962  r_free = 0.3230   |
|-----------------------------------------------------------------------------|
|-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=  0.3163 T22=  0.3165 T33=  0.3165 T12=  0.0002 T13=  0.0001 T23= -0.0001|
|L11=  0.1641 L22=  0.5882 L33=  0.4026 L12=  0.3312 L13= -0.1806 L23= -0.4376|
|S11=  0.0004 S22= -0.0008 S33=  0.0004 S12= -0.0004 S13=  0.0001 S21= -0.0005|
|S23= -0.0008 S31= -0.0000 S32=  0.0014                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.3160 T22=  0.3162 T33=  0.3166 T12=  0.0006 T13=  0.0001 T23= -0.0000|
|L11=  0.3048 L22=  0.5702 L33=  0.9116 L12=  0.4545 L13= -0.2788 L23= -0.4547|
|S11= -0.0023 S22= -0.0007 S33=  0.0030 S12= -0.0004 S13= -0.0025 S21= -0.0022|
|S23= -0.0034 S31=  0.0014 S32=  0.0003                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.3158 T22=  0.3163 T33=  0.3168 T12=  0.0008 T13=  0.0001 T23=  0.0002|
|L11=  0.1960 L22=  0.6095 L33=  0.9342 L12=  0.5735 L13= -0.2105 L23= -0.3654|
|S11= -0.0034 S22= -0.0005 S33=  0.0039 S12=  0.0002 S13= -0.0041 S21= -0.0021|
|S23= -0.0046 S31=  0.0011 S32= -0.0013                                       |
|-----------------------------------------------------------------------------|

|-TLS refinement: after macrocycle 1------------------------------------------|
| iso = 0       aniso = 36      pos. def. = 36      non-pos. def. = 0         |
| Total B(isotropic equivalent): min = 16.83    max = 23.20    mean = 20.22   |
| Isotropic B only:              min = 16.83    max = 23.20    mean = 20.22   |
| - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
|                     Distribution of isotropic B-factors:                    |
|            Isotropic                |             Total                     |
|     16.833 -   17.470:      12      |       16.833 -   17.470:      12      |
|     17.470 -   18.106:       0      |       17.470 -   18.106:       0      |
|     18.106 -   18.743:       0      |       18.106 -   18.743:       0      |
|     18.743 -   19.379:       0      |       18.743 -   19.379:       0      |
|     19.379 -   20.016:       0      |       19.379 -   20.016:       0      |
|     20.016 -   20.653:      12      |       20.016 -   20.653:      12      |
|     20.653 -   21.289:       0      |       20.653 -   21.289:       0      |
|     21.289 -   21.926:       0      |       21.289 -   21.926:       0      |
|     21.926 -   22.563:       0      |       21.926 -   22.563:       0      |
|     22.563 -   23.199:      12      |       22.563 -   23.199:      12      |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =    5.4095    5.5841    7.5222                |
|T11=  0.1435 T22=  0.2283 T33=  0.2683 T12=  0.0993 T13=  0.0784 T23=  0.1813|
|L11=  0.1641 L22=  0.5880 L33=  0.4024 L12=  0.3311 L13= -0.1808 L23= -0.4379|
|S11=  0.0021 S22= -0.0024 S33=  0.0003 S12= -0.0013 S13=  0.0005 S21=  0.0051|
|S23= -0.0010 S31=  0.0062 S32=  0.0002                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.2060 T22=  0.2669 T33=  0.3092 T12=  0.1252 T13=  0.0629 T23=  0.1947|
|L11=  0.3049 L22=  0.5700 L33=  0.9115 L12=  0.4541 L13= -0.2790 L23= -0.4550|
|S11= -0.0005 S22= -0.0007 S33=  0.0012 S12= -0.0008 S13= -0.0013 S21= -0.0002|
|S23= -0.0053 S31=  0.0038 S32= -0.0003                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.2511 T22=  0.2950 T33=  0.3333 T12=  0.1043 T13=  0.0623 T23=  0.1805|
|L11=  0.1961 L22=  0.6094 L33=  0.9340 L12=  0.5732 L13= -0.2106 L23= -0.3656|
|S11= -0.0027 S22= -0.0015 S33=  0.0042 S12= -0.0001 S13= -0.0028 S21=  0.0000|
|S23= -0.0057 S31=  0.0033 S32= -0.0020                                       |
|-----------------------------------------------------------------------------|
|-TLS refinement: after macrocycle 1------------------------------------------|
| target_work(ls_wunit_k1) = 3.480594e-02  r_work = 0.2159  r_free = 0.1650   |
|-----------------------------------------------------------------------------|
|-TLS refinement: final values------------------------------------------------|
|TLS group number 1:                                                          |
|               Origin (x,y,z) =    5.4095    5.5841    7.5222                |
|T11=  0.1435 T22=  0.2283 T33=  0.2683 T12=  0.0993 T13=  0.0784 T23=  0.1813|
|L11=  0.1641 L22=  0.5880 L33=  0.4024 L12=  0.3311 L13= -0.1808 L23= -0.4379|
|S11=  0.0021 S22= -0.0024 S33=  0.0003 S12= -0.0013 S13=  0.0005 S21=  0.0051|
|S23= -0.0010 S31=  0.0062 S32=  0.0002                                       |
|TLS group number 2:                                                          |
|               Origin (x,y,z) =   10.8834    4.8200    7.3685                |
|T11=  0.2060 T22=  0.2669 T33=  0.3092 T12=  0.1252 T13=  0.0629 T23=  0.1947|
|L11=  0.3049 L22=  0.5700 L33=  0.9115 L12=  0.4541 L13= -0.2790 L23= -0.4550|
|S11= -0.0005 S22= -0.0007 S33=  0.0012 S12= -0.0008 S13= -0.0013 S21= -0.0002|
|S23= -0.0053 S31=  0.0038 S32= -0.0003                                       |
|TLS group number 3:                                                          |
|               Origin (x,y,z) =   10.4142   10.1560    8.5901                |
|T11=  0.2511 T22=  0.2950 T33=  0.3333 T12=  0.1043 T13=  0.0623 T23=  0.1805|
|L11=  0.1961 L22=  0.6094 L33=  0.9340 L12=  0.5732 L13= -0.2106 L23= -0.3656|
|S11= -0.0027 S22= -0.0015 S33=  0.0042 S12= -0.0001 S13= -0.0028 S21=  0.0000|
|S23= -0.0057 S31=  0.0033 S32= -0.0020                                       |
|-----------------------------------------------------------------------------|
u+s,u,s: 64.17 63.98 0.19 micro-seconds/tick: 17.617

libtbx.python /net/taipan/scratch1/rwgk/auto_build/sources/mmtbx/mmtbx/examples/f_model_manager.py
f_calc          =  <cctbx.miller.array object at 0x43c4f2ac>
f_obs           =  <cctbx.miller.array object at 0x433c57ac>
f_mask          =  <cctbx.miller.array object at 0x433d17ac>
r_free_flags    =  <cctbx.miller.array object at 0x433d188c>
b_cart         =  [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
k_sol           =  0.0
b_sol           =  0.0
sf_algorithm    =  fft
target_name     =  None
0.26601937449
0.27938088972
 Bin     Resolution       No. Refl.      R-factors      
number     range         work   test     work   test    
  1: 36.8046 -  3.8248   1000    104   0.2491 0.2478
  2:  3.8248 -  3.0363    937    103   0.2624 0.2948
  3:  3.0363 -  2.6526    921     99   0.2694 0.2928
  4:  2.6526 -  2.4101    903    101   0.2741 0.2640
  5:  2.4101 -  2.2374    901    101   0.2626 0.2957
  6:  2.2374 -  2.1055    905    102   0.2732 0.2987
  7:  2.1055 -  2.0001    884    107   0.2941 0.2826
|-----------------------------------------------------------------------------|
|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  1000   104 0.849  19.903  18.166   0.942    5688.706 |
|  2:  3.8248 -  3.0363   937   103 0.810  24.283  28.372   0.944    5238.353 |
|  3:  3.0363 -  2.6526   921    99 0.823  23.959  22.661   0.951    3887.293 |
|  4:  2.6526 -  2.4101   903   101 0.816  24.821  24.236   0.926    3234.655 |
|  5:  2.4101 -  2.2374   901   101 0.803  25.559  29.521   0.900    2582.018 |
|  6:  2.2374 -  2.1055   905   102 0.820  24.069  28.958   0.968    2206.463 |
|  7:  2.1055 -  2.0001   884   107 0.803  26.258  26.036   0.991    2077.773 |
|alpha:            min =       0.8998 max =       0.9907 mean =       0.9457  |
|beta:             min =    2077.7733 max =    5688.7061 mean =    3600.5880  |
|figures of merit: min =       0.0001 max =       1.0000 mean =       0.8180  |
|phase err.(work): min =       0.0000 max =      89.9870 mean =      24.0520  |
|phase err.(test): min =       0.0000 max =      88.4909 mean =      25.4170  |
|-----------------------------------------------------------------------------|
OK

libtbx.python /net/taipan/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 =            0.076152 r_work= 0.2097     |
| 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:  0.9623  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 =            0.047011 r_work= 0.1868     |
| 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:  1.0016  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.35 b_sol=  65.20 target_w =            0.047005 r_work= 0.1866     |
| 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:  1.0013  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.35 b_sol=  65.20 target_w =            0.000050 r_work= 0.0044     |
| B(11,22,33,12,13,23)=   5.0227   9.9880 -14.9766  -0.0000   6.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.011                                      |
| mean alpha:  1.0002  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.97 target_w =            0.000000 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   5.0227   9.9880 -14.9766  -0.0000   6.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.011                                      |
| mean alpha:  0.9996  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.97 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0017  10.0019 -14.9991  -0.0000   7.0003   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= 0.33 b_sol=  54.97 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0017  10.0019 -14.9991  -0.0000   7.0003   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= 0.33 b_sol=  54.97 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0006  10.0006 -15.0003  -0.0000   7.0002   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: 6.18 6.00 0.18 micro-seconds/tick: 7.471
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.076152 r_work= 0.2097     |
| 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:  0.9623  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.35 b_sol=  65.20 target_w =            0.047005 r_work= 0.1866     |
| 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:  1.0013  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.35 b_sol=  65.20 target_w =            0.000050 r_work= 0.0044     |
| B(11,22,33,12,13,23)=   5.0227   9.9880 -14.9766  -0.0000   6.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.011                                      |
| mean alpha:  1.0002  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.97 target_w =            0.000000 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   5.0227   9.9880 -14.9766  -0.0000   6.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.011                                      |
| mean alpha:  0.9996  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.97 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0017  10.0019 -14.9991  -0.0000   7.0003   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= 0.33 b_sol=  54.97 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0017  10.0019 -14.9991  -0.0000   7.0003   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= 0.33 b_sol=  54.97 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0006  10.0006 -15.0003  -0.0000   7.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0006  10.0006 -15.0003  -0.0000   7.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0002 -15.0005  -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 minimization:  u+s,u,s: 8.97 8.78 0.19 micro-seconds/tick: 9.322
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.076152 r_work= 0.2097     |
| 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:  0.9623  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0001 -15.0005  -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 fix_ksolbsol:  u+s,u,s: 9.85 9.66 0.19 micro-seconds/tick: 9.851
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.047067 r_work= 0.1864     |
| 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:  1.0013  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0001 -15.0005  -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 fix_ksolbsol:  u+s,u,s: 10.73 10.54 0.19 micro-seconds/tick: 10.341
OK: LS fix_all 1:     u+s,u,s: 11.00 10.80 0.20 micro-seconds/tick: 10.525
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.076152 r_work= 0.2097     |
| 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:  0.9623  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: LS fix_all 2:     u+s,u,s: 11.29 11.09 0.20 micro-seconds/tick: 10.689
OK: LS fix_all 3:     u+s,u,s: 11.55 11.35 0.20 micro-seconds/tick: 10.857
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.000000 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 =            0.000000 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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0001 -15.0005  -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= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0001 -15.0005  -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= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0001 -15.0005  -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= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0001 -15.0005  -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= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0001 -15.0005  -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 fix_all 4:     u+s,u,s: 12.95 12.75 0.20 micro-seconds/tick: 11.403
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.047067 r_work= 0.1864     |
| 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:  1.0013  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0003  10.0001 -15.0005  -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: exercise_7:       u+s,u,s: 13.62 13.42 0.20 micro-seconds/tick: 11.695
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.042954 r_work= 0.1808     |
| 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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   5.0002  10.0000 -15.0006  -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: exercise_8:       u+s,u,s: 14.26 14.06 0.20 micro-seconds/tick: 11.963
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.026255 r_work= 0.0847     |
| 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:  0.9676  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 =            0.000007 r_work= 0.0011     |
| 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:  0.9997  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 =            0.000000 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: 15.87 15.65 0.22 micro-seconds/tick: 12.170
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.028906 r_work= 0.0895     |
| 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:  0.9634  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 =            0.000083 r_work= 0.0043     |
| 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:  1.0002  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 =            0.000000 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: 16.94 16.72 0.22 micro-seconds/tick: 12.330
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.028917 r_work= 0.1189     |
| 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:  0.9693  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 =            0.007145 r_work= 0.0740     |
| 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:  1.0026  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.007135 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:  1.0024  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   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= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 4: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| mean alpha:  0.9997  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: anisotropic scale; T= ls_wunit_k1--------------------------|
| k_sol= 0.26 b_sol=  15.63 target_w =            0.000038 r_work= 0.0056     |
| B(11,22,33,12,13,23)=   1.9699   3.9153  -6.0108  -0.0000   2.9851   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.042                                     |
| 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 =            0.075532 r_work= 0.1729     |
| 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:  0.9395  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 =            0.007443 r_work= 0.0748     |
| 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:  1.0016  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  22.17 target_w =            0.007427 r_work= 0.0750     |
| 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:  1.0022  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  22.17 target_w =            0.000038 r_work= 0.0057     |
| B(11,22,33,12,13,23)=   1.9311   3.8678  -6.0539  -0.0000   2.9818   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.085                                     |
| mean alpha:  0.9986  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  19.01 target_w =            0.000001 r_work= 0.0010     |
| B(11,22,33,12,13,23)=   1.9311   3.8678  -6.0539  -0.0000   2.9818   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.085                                     |
| mean alpha:  0.9980  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  19.01 target_w =            0.000000 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   1.9969   3.9938  -6.0036  -0.0000   2.9994   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004                                     |
| mean alpha:  1.0001  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9969   3.9938  -6.0036  -0.0000   2.9994   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004                                     |
| mean alpha:  1.0001  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   3.9997  -6.0008  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   3.9997  -6.0008  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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 =            0.074578 r_work= 0.1771     |
| 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:  0.9215  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.80 b_sol=  45.00 target_w =            0.007368 r_work= 0.0746     |
| 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:  1.0021  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  47.67 target_w =            0.007340 r_work= 0.0749     |
| 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: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  47.67 target_w =            0.000027 r_work= 0.0044     |
| B(11,22,33,12,13,23)=   1.9912   3.9458  -6.0020  -0.0000   2.9906   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.022                                     |
| mean alpha:  0.9996  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.24 target_w =            0.000000 r_work= 0.0004     |
| B(11,22,33,12,13,23)=   1.9912   3.9458  -6.0020  -0.0000   2.9906   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.022                                     |
| mean alpha:  1.0005  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.80 b_sol=  45.24 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   3.9991  -6.0007  -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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   3.9991  -6.0007  -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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.80 b_sol=  45.20 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.80 b_sol=  45.20 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.80 b_sol=  45.20 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.067056 r_work= 0.1505     |
| 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:  0.9256  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.72 b_sol=  80.00 target_w =            0.007395 r_work= 0.0751     |
| 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:  1.0022  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  79.29 target_w =            0.007393 r_work= 0.0749     |
| 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: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  79.29 target_w =            0.000005 r_work= 0.0017     |
| B(11,22,33,12,13,23)=   1.9790   3.9621  -6.0234  -0.0000   2.9969   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.027                                     |
| mean alpha:  0.9991  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.17 target_w =            0.000000 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   1.9790   3.9621  -6.0234  -0.0000   2.9969   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.027                                     |
| mean alpha:  1.0007  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.72 b_sol=  77.17 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9993   3.9985  -6.0018  -0.0000   3.0000   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= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9993   3.9985  -6.0018  -0.0000   3.0000   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= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.72 b_sol=  77.10 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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 =            0.039174 r_work= 0.1302     |
| 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:  0.9617  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 =            0.007245 r_work= 0.0744     |
| 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= 0.32 b_sol=  20.74 target_w =            0.007233 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: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.32 b_sol=  20.74 target_w =            0.000036 r_work= 0.0055     |
| B(11,22,33,12,13,23)=   1.9585   3.9033  -6.0243  -0.0000   2.9850   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.054                                     |
| mean alpha:  0.9993  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.09 target_w =            0.000001 r_work= 0.0007     |
| B(11,22,33,12,13,23)=   1.9585   3.9033  -6.0243  -0.0000   2.9850   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.054                                     |
| mean alpha:  0.9988  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.09 target_w =            0.000000 r_work= 0.0002     |
| B(11,22,33,12,13,23)=   1.9953   3.9930  -6.0056  -0.0000   2.9995   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.006                                     |
| mean alpha:  1.0002  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9953   3.9930  -6.0056  -0.0000   2.9995   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.006                                     |
| mean alpha:  1.0002  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.31 b_sol=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9999   3.9994  -6.0012  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.001                                     |
| 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=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9999   3.9994  -6.0012  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.001                                     |
| 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=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   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=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   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=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   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=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   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=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.31 b_sol=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   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=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.31 b_sol=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   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=  16.01 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   3.9999  -6.0007  -0.0000   3.0001   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 =            0.070098 r_work= 0.1495     |
| 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:  0.9340  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: grid search; T= ls_wunit_k1--------------------------|
| k_sol= 0.64 b_sol=  75.00 target_w =            0.007424 r_work= 0.0752     |
| 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:  1.0022  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  73.16 target_w =            0.007413 r_work= 0.0750     |
| 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:  1.0022  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  73.16 target_w =            0.000007 r_work= 0.0020     |
| B(11,22,33,12,13,23)=   1.9693   3.9493  -6.0327  -0.0000   2.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.038                                     |
| mean alpha:  0.9988  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.55 target_w =            0.000000 r_work= 0.0005     |
| B(11,22,33,12,13,23)=   1.9693   3.9493  -6.0327  -0.0000   2.9958   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.038                                     |
| mean alpha:  1.0009  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.63 b_sol=  70.55 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9992   3.9982  -6.0018  -0.0000   3.0000   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.001                                     |
| mean alpha:  1.0001  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9992   3.9982  -6.0018  -0.0000   3.0000   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= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0003   4.0000  -6.0007  -0.0000   3.0001   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= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 6: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 7: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 8: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 9: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 10: k & b: minimization; T= ls_wunit_k1------------------------|
| k_sol= 0.63 b_sol=  70.45 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0001  -6.0007  -0.0000   3.0001   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: 89.44 89.16 0.28 micro-seconds/tick: 17.393
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.013796 r_work= 0.1211     |
| 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:  0.8413  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.013796 r_work= 0.1211     |
| 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:  0.8413  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.012946 r_work= 0.1161     |
| 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:  0.8242  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 =            0.000018 r_work= 0.0039     |
| B(11,22,33,12,13,23)=   9.5846   8.6554   5.6714   0.0000  -0.3820  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.970                                      |
| 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 =            0.000018 r_work= 0.0039     |
| B(11,22,33,12,13,23)=   9.5846   8.6554   5.6714   0.0000  -0.3820  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.970                                      |
| 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 =            0.000000 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 =            0.013514 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:  0.8193  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.010237 r_work= 0.1052     |
| 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:  0.8640  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 =            0.000127 r_work= 0.0106     |
| B(11,22,33,12,13,23)=   7.1492   7.2739   5.5949   0.0000  -1.0255  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.673                                      |
| 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 =            0.000127 r_work= 0.0106     |
| B(11,22,33,12,13,23)=   7.1492   7.2739   5.5949   0.0000  -1.0255  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.673                                      |
| 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 =            0.000000 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 =            0.009350 r_work= 0.1007     |
| 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:  0.8691  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.012438 r_work= 0.1155     |
| 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:  0.7996  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 =            0.000020 r_work= 0.0040     |
| B(11,22,33,12,13,23)=   6.9758   7.0023   8.2485   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.409                                      |
| 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 =            0.000020 r_work= 0.0040     |
| B(11,22,33,12,13,23)=   6.9758   7.0023   8.2485   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.409                                      |
| 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 =            0.000000 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 =            0.012525 r_work= 0.1158     |
| 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:  0.7988  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.006040 r_work= 0.0816     |
| 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:  0.8396  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 =            0.000010 r_work= 0.0031     |
| B(11,22,33,12,13,23)=   5.5741   5.5431   5.1311   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.416                                      |
| 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 =            0.000010 r_work= 0.0031     |
| B(11,22,33,12,13,23)=   5.5741   5.5431   5.1311   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 5.416                                      |
| 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 =            0.000000 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 =            0.006186 r_work= 0.0827     |
| 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:  0.8382  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.010109 r_work= 0.1046     |
| 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:  0.8055  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 =            0.000031 r_work= 0.0051     |
| B(11,22,33,12,13,23)=   7.1289   6.5922   6.5176   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 =            0.000031 r_work= 0.0051     |
| B(11,22,33,12,13,23)=   7.1289   6.5922   6.5176   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 =            0.000000 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 =            0.010344 r_work= 0.1056     |
| 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:  0.8037  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.009562 r_work= 0.0980     |
| 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:  0.8083  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 =            0.000026 r_work= 0.0048     |
| B(11,22,33,12,13,23)=   8.4657   5.7984   5.4881   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 =            0.000026 r_work= 0.0048     |
| B(11,22,33,12,13,23)=   8.4657   5.7984   5.4881   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 =            0.000000 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 =            0.010579 r_work= 0.1036     |
| 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:  0.7986  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.009107 r_work= 0.1033     |
| 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 =            0.000112 r_work= 0.0105     |
| B(11,22,33,12,13,23)=   6.1075   6.1075   7.7428   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.653                                      |
| mean alpha:  0.9971  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.000112 r_work= 0.0105     |
| B(11,22,33,12,13,23)=   6.1075   6.1075   7.7428   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.653                                      |
| mean alpha:  0.9971  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 =            0.000000 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 =            0.008647 r_work= 0.1013     |
| 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:  0.8175  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.016877 r_work= 0.1410     |
| 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:  0.7767  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 =            0.000000 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   8.4545   8.4545   8.3400   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.416                                      |
| mean alpha:  1.0002  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.000000 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   8.4545   8.4545   8.3400   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.416                                      |
| mean alpha:  1.0002  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 =            0.000000 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 =            0.017150 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:  0.7748  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.008726 r_work= 0.1020     |
| 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:  0.8023  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 =            0.000086 r_work= 0.0093     |
| B(11,22,33,12,13,23)=   6.6775   6.6775   7.4541   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.936                                      |
| mean alpha:  0.9973  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.000086 r_work= 0.0093     |
| B(11,22,33,12,13,23)=   6.6775   6.6775   7.4541   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.936                                      |
| mean alpha:  0.9973  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 =            0.000000 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 =            0.009182 r_work= 0.1047     |
| 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:  0.7970  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.014291 r_work= 0.1270     |
| 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:  0.7664  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 =            0.000009 r_work= 0.0030     |
| B(11,22,33,12,13,23)=   8.4841   8.4841   8.0971  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.355                                      |
| 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 =            0.000009 r_work= 0.0030     |
| B(11,22,33,12,13,23)=   8.4841   8.4841   8.0971  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.355                                      |
| 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 =            0.000000 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 =            0.013789 r_work= 0.1246     |
| 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:  0.7703  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.005417 r_work= 0.0814     |
| 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:  0.8553  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 =            0.000001 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 =            0.000001 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 =            0.000000 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 =            0.006089 r_work= 0.0866     |
| 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:  0.8470  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.013699 r_work= 0.1293     |
| 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:  0.7834  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 =            0.000014 r_work= 0.0036     |
| B(11,22,33,12,13,23)=   8.0887   8.0887   8.0887   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.089                                      |
| 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 =            0.000014 r_work= 0.0036     |
| B(11,22,33,12,13,23)=   8.0887   8.0887   8.0887   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.089                                      |
| 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 =            0.000000 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 =            0.016250 r_work= 0.1422     |
| 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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.011457 r_work= 0.1170     |
| 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 =            0.000169 r_work= 0.0126     |
| B(11,22,33,12,13,23)=   6.9874   6.9874   6.9874   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.987                                      |
| mean alpha:  0.9978  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.000169 r_work= 0.0126     |
| B(11,22,33,12,13,23)=   6.9874   6.9874   6.9874   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.987                                      |
| mean alpha:  0.9978  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 =            0.000000 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 =            0.014344 r_work= 0.1318     |
| 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:  0.7893  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.013957 r_work= 0.1191     |
| 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:  0.7587  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.013957 r_work= 0.1191     |
| 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:  0.7587  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.006746 r_work= 0.0859     |
| 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:  0.8202  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 =            0.000016 r_work= 0.0039     |
| B(11,22,33,12,13,23)=   6.1458   6.2690   5.1110   0.0000  -0.2329  -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 =            0.000016 r_work= 0.0039     |
| B(11,22,33,12,13,23)=   6.1458   6.2690   5.1110   0.0000  -0.2329  -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 =            0.000000 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 =            0.006572 r_work= 0.0846     |
| 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:  0.8223  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.008106 r_work= 0.0959     |
| 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:  0.8122  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 =            0.000000 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   6.3164   5.8219   6.2481   0.0000   0.0750  -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 =            0.000000 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   6.3164   5.8219   6.2481   0.0000   0.0750  -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 =            0.000000 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 =            0.008160 r_work= 0.0962     |
| 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:  0.8116  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.011805 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:  0.7735  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 =            0.000058 r_work= 0.0079     |
| B(11,22,33,12,13,23)=   8.6139   8.6819   6.4112   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.902                                      |
| mean alpha:  1.0006  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.000058 r_work= 0.0079     |
| B(11,22,33,12,13,23)=   8.6139   8.6819   6.4112   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.902                                      |
| mean alpha:  1.0006  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 =            0.000000 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 =            0.012323 r_work= 0.1307     |
| 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:  0.7679  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.008852 r_work= 0.1076     |
| 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:  0.8005  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 =            0.000022 r_work= 0.0050     |
| B(11,22,33,12,13,23)=   5.2979   6.5849   8.2008   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.695                                      |
| mean alpha:  0.9985  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.000022 r_work= 0.0050     |
| B(11,22,33,12,13,23)=   5.2979   6.5849   8.2008   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.695                                      |
| mean alpha:  0.9985  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 =            0.000000 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 =            0.007755 r_work= 0.0995     |
| 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:  0.8128  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.015933 r_work= 0.1318     |
| 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:  0.7467  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 =            0.000014 r_work= 0.0036     |
| B(11,22,33,12,13,23)=   8.9958   8.4030   9.3134   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.904                                      |
| mean alpha:  0.9989  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.000014 r_work= 0.0036     |
| B(11,22,33,12,13,23)=   8.9958   8.4030   9.3134   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.904                                      |
| mean alpha:  0.9989  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 =            0.000000 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 =            0.015015 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:  0.7539  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.009963 r_work= 0.1050     |
| 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:  0.7884  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 =            0.000026 r_work= 0.0046     |
| B(11,22,33,12,13,23)=   5.9067   6.2200   8.6700   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.932                                      |
| 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 =            0.000026 r_work= 0.0046     |
| B(11,22,33,12,13,23)=   5.9067   6.2200   8.6700   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.932                                      |
| 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 =            0.000000 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 =            0.009533 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:  0.7913  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.009387 r_work= 0.0992     |
| 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:  0.8170  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 =            0.000041 r_work= 0.0063     |
| B(11,22,33,12,13,23)=   5.6597   5.6597   7.2900   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.203                                      |
| 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 =            0.000041 r_work= 0.0063     |
| B(11,22,33,12,13,23)=   5.6597   5.6597   7.2900   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.203                                      |
| 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 =            0.000000 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 =            0.010866 r_work= 0.1104     |
| 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:  0.7985  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.015043 r_work= 0.1365     |
| 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:  0.7599  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 =            0.000009 r_work= 0.0029     |
| B(11,22,33,12,13,23)=   8.4648   8.4648   8.5600   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.497                                      |
| 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 =            0.000009 r_work= 0.0029     |
| B(11,22,33,12,13,23)=   8.4648   8.4648   8.5600   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 8.497                                      |
| 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 =            0.000000 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 =            0.015253 r_work= 0.1375     |
| 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:  0.7584  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.010939 r_work= 0.1192     |
| 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:  0.7783  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 =            0.000078 r_work= 0.0089     |
| B(11,22,33,12,13,23)=   8.1105   8.1105   6.6422  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.621                                      |
| mean alpha:  0.9982  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.000078 r_work= 0.0089     |
| B(11,22,33,12,13,23)=   8.1105   8.1105   6.6422  -0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 7.621                                      |
| mean alpha:  0.9982  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 =            0.000000 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 =            0.009414 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:  0.7935  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.010449 r_work= 0.1072     |
| 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:  0.7938  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 =            0.000115 r_work= 0.0113     |
| B(11,22,33,12,13,23)=   5.9974   5.9974   8.8175   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.937                                      |
| 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 =            0.000115 r_work= 0.0113     |
| B(11,22,33,12,13,23)=   5.9974   5.9974   8.8175   0.0000   0.0000  -0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 6.937                                      |
| 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 =            0.000000 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 =            0.012448 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:  0.7723  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.010826 r_work= 0.1128     |
| 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:  0.7988  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 =            0.000000 r_work= 0.0004     |
| B(11,22,33,12,13,23)=   6.9484   6.9484   6.9484   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 =            0.000000 r_work= 0.0004     |
| B(11,22,33,12,13,23)=   6.9484   6.9484   6.9484   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 =            0.000000 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 =            0.010754 r_work= 0.1124     |
| 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:  0.7994  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.006565 r_work= 0.0900     |
| 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:  0.8334  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 =            0.000001 r_work= 0.0010     |
| B(11,22,33,12,13,23)=   5.4785   5.4785   5.4785   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 =            0.000001 r_work= 0.0010     |
| B(11,22,33,12,13,23)=   5.4785   5.4785   5.4785   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 =            0.000000 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 =            0.006895 r_work= 0.0924     |
| 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:  0.8294  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.015922 r_work= 0.1357     |
| 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:  0.7533  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 =            0.000006 r_work= 0.0020     |
| B(11,22,33,12,13,23)=   8.6640   8.6640   8.6640   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 =            0.000006 r_work= 0.0020     |
| B(11,22,33,12,13,23)=   8.6640   8.6640   8.6640   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 =            0.000000 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 =            0.015183 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:  0.7589  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 =            0.000000 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 =            0.000000 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 =            0.000000 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: 295.50 294.50 1.00 micro-seconds/tick: 17.805
OK: scale_from_ls():  u+s,u,s: 295.50 294.50 1.00 micro-seconds/tick: 17.805

libtbx.python /net/taipan/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 =            0.076303 r_work= 0.2074     |
| 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:  0.9722  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 =            0.046893 r_work= 0.1829     |
| 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:  1.0113  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol=  62.19 target_w =            0.046887 r_work= 0.1827     |
| 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:  1.0113  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol=  62.19 target_w =            0.000041 r_work= 0.0032     |
| B(11,22,33,12,13,23)=   4.0551   5.0355  -8.9365  -0.0000  12.0047   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.051                                      |
| mean alpha:  1.0014  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.85 target_w =            0.000001 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   4.0551   5.0355  -8.9365  -0.0000  12.0047   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.051                                      |
| mean alpha:  1.0014  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.85 target_w =            0.000000 r_work= 0.0002     |
| B(11,22,33,12,13,23)=   4.0054   5.0065  -8.9955  -0.0000  12.0008   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005                                      |
| mean alpha:  0.9999  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0054   5.0065  -8.9955  -0.0000  12.0008   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005                                      |
| mean alpha:  0.9999  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML min.&grid s.:  u+s,u,s: 13.93 13.73 0.20 micro-seconds/tick: 11.229
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.076303 r_work= 0.2074     |
| 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:  0.9722  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.34 b_sol=  62.19 target_w =            0.046887 r_work= 0.1827     |
| 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:  1.0113  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.34 b_sol=  62.19 target_w =            0.000041 r_work= 0.0032     |
| B(11,22,33,12,13,23)=   4.0551   5.0355  -8.9365  -0.0000  12.0047   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.051                                      |
| mean alpha:  1.0014  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.85 target_w =            0.000001 r_work= 0.0006     |
| B(11,22,33,12,13,23)=   4.0551   5.0355  -8.9365  -0.0000  12.0047   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.051                                      |
| mean alpha:  1.0014  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.85 target_w =            0.000000 r_work= 0.0002     |
| B(11,22,33,12,13,23)=   4.0054   5.0065  -8.9955  -0.0000  12.0008   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005                                      |
| mean alpha:  0.9999  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.33 b_sol=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0054   5.0065  -8.9955  -0.0000  12.0008   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.005                                      |
| mean alpha:  0.9999  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 3: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.33 b_sol=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| 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=  54.85 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0016   5.0022  -8.9993  -0.0000  12.0004   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = 0.002                                      |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML minimization:  u+s,u,s: 16.49 16.28 0.21 micro-seconds/tick: 11.971
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.076303 r_work= 0.2074     |
| 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:  0.9722  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0002   5.0001  -9.0005  -0.0000  12.0002   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: 19.49 19.26 0.23 micro-seconds/tick: 12.921
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.046935 r_work= 0.1827     |
| 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:  1.0111  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0002   5.0001  -9.0005  -0.0000  12.0002   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: 22.48 22.25 0.23 micro-seconds/tick: 13.714
OK: ML fix_all 1:     u+s,u,s: 22.77 22.53 0.24 micro-seconds/tick: 13.811
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.076303 r_work= 0.2074     |
| 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:  0.9722  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
OK: ML fix_all 2:     u+s,u,s: 23.09 22.85 0.24 micro-seconds/tick: 13.889
OK: ML fix_all 3:     u+s,u,s: 23.37 23.13 0.24 micro-seconds/tick: 13.978
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.000000 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 =            0.000000 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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0003   5.0001  -9.0005  -0.0000  12.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0003   5.0001  -9.0005  -0.0000  12.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0003   5.0001  -9.0005  -0.0000  12.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0003   5.0001  -9.0005  -0.0000  12.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0003   5.0001  -9.0005  -0.0000  12.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0003   5.0001  -9.0005  -0.0000  12.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0003   5.0001  -9.0005  -0.0000  12.0002   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0003   5.0001  -9.0005  -0.0000  12.0002   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: 25.35 25.11 0.24 micro-seconds/tick: 14.235
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.33 b_sol=  55.00 target_w =            0.046935 r_work= 0.1827     |
| 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:  1.0111  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0002   5.0001  -9.0005  -0.0000  12.0002   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: 28.35 28.10 0.25 micro-seconds/tick: 14.830
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.042917 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:  1.0108  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   4.0002   5.0001  -9.0006  -0.0000  12.0002   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: 29.08 28.82 0.26 micro-seconds/tick: 14.963
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.026148 r_work= 0.0844     |
| 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:  0.9668  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 =            0.000007 r_work= 0.0011     |
| 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:  0.9997  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.000000 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: 31.54 31.28 0.26 micro-seconds/tick: 14.933
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.028906 r_work= 0.0895     |
| 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:  0.9634  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 =            0.000083 r_work= 0.0043     |
| 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:  1.0002  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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.000000 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 =            0.000000 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: 33.45 33.18 0.27 micro-seconds/tick: 14.942
|-macro_cycle= 0 (start) target= ls_wunit_k1----------------------------------|
| k_sol= 0.00 b_sol=   0.00 target_w =            0.075532 r_work= 0.1729     |
| 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:  0.9395  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 =            0.007489 r_work= 0.0760     |
| 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:  1.0032  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  22.17 target_w =            0.007427 r_work= 0.0750     |
| 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:  1.0022  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 1: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  22.17 target_w =            0.000038 r_work= 0.0057     |
| B(11,22,33,12,13,23)=   1.9311   3.8678  -6.0539  -0.0000   2.9818   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.085                                     |
| mean alpha:  0.9986  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  19.01 target_w =            0.000001 r_work= 0.0010     |
| B(11,22,33,12,13,23)=   1.9311   3.8678  -6.0539  -0.0000   2.9818   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.085                                     |
| mean alpha:  0.9980  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 2: anisotropic scale; T= ls_wunit_k1---------------------------|
| k_sol= 0.48 b_sol=  19.01 target_w =            0.000000 r_work= 0.0003     |
| B(11,22,33,12,13,23)=   1.9969   3.9938  -6.0036  -0.0000   2.9994   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004                                     |
| mean alpha:  1.0001  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   1.9969   3.9938  -6.0036  -0.0000   2.9994   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.004                                     |
| mean alpha:  1.0001  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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   3.9997  -6.0008  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0002   3.9997  -6.0008  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   0.0000 |
| trace(B) = (B11 + B22 + B33)/3 = -0.000                                     |
| mean alpha:  1.0000  number of alpha <= 0.0:      0                         |
|-----------------------------------------------------------------------------|
|-macro_cycle= 5: k & b: minimization; T= ls_wunit_k1-------------------------|
| k_sol= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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 =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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= 0.48 b_sol=  18.90 target_w =            0.000000 r_work= 0.0001     |
| B(11,22,33,12,13,23)=   2.0004   4.0000  -6.0007  -0.0000   3.0001   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: 41.89 41.58 0.31 micro-seconds/tick: 15.657
OK: scale_from_ml():  u+s,u,s: 41.89 41.58 0.31 micro-seconds/tick: 15.657

endif
endif
libtbx.show_date_and_time -v
Date 2006-07-05 Time 23:35:50 PDT -0700 Seconds since the Epoch 1152167750.63