This should be the right way to emit an error message.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11019 c92efa57-630b-4861-b058-cf58834340f0
5.1


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11020 c92efa57-630b-4861-b058-cf58834340f0
Misplaced line


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11021 c92efa57-630b-4861-b058-cf58834340f0
Removed allocation of Environ arrays in TDDFPT, because it is done in Environ routines


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11022 c92efa57-630b-4861-b058-cf58834340f0
Modified example in TDDFPT when Environ is used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11023 c92efa57-630b-4861-b058-cf58834340f0
Added the possibility to intercept several signal and trigger a proper stop of the code, as if the file prefix.EXIT was found.

Currently intercepted signals are SIGINT (caused by CTRL-C), SIGTERM (by default sent by PBS one minute before wall time expires), SIGUSR1, SIGUSR2

In order to compile this code add -D__TERMINATE_GRACEFULLY to MANUAL_DFLAGS in make.sys

This code partially conflicts with __TRAP_SIGUSR1, although they can both be compiled ony the last signal handler set will work. However they do the same thing, so __TRAP_SIGUSR1 could eventually be removed as it is less general. 

You can change the delay between the alert and the end of allocated wall time depending on the queue system. Here are some examples:

* with PBS:
  send the signal 120 seconds before the end:
  #PBS -l signal=@120

  send signal SIGUSR1 10 minutes before the end:
  #PBS -l signal=SIGUSR1@600

  you cand also send a signal manually with qsig, or send a signal and then stop:
   qdel -W 120 jobid
  will send SIGTERM, wait 2 minutes than force stop.

* with LodLeveler:
  According to documentation, a SIGUSR1 or a SIGTERM is sent, depending if the job will be restarted or not; SIGKILL follows after 2 minutes. There is no mention if this delay can be changed.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11024 c92efa57-630b-4861-b058-cf58834340f0
Small change on previous commit: apparently (i.e. according to documentation) LoadLeveler send a SIGXCPU after soft_wall is reached and SIGKILL when har_wall is reached. I've added trapping of SIGXCPU.

Wall clock limit is specified as:
  wall_clock_limit = 5:00,4:30
which would give pw 30 minutes to shut down





git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11025 c92efa57-630b-4861-b058-cf58834340f0
Restart features documented



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11026 c92efa57-630b-4861-b058-cf58834340f0
Small fix



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11027 c92efa57-630b-4861-b058-cf58834340f0
Implemented a general k-points option in the routine compute_d0psi_rs, and made cleaner the implementation of the gamma_only case. Also added some comments.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11028 c92efa57-630b-4861-b058-cf58834340f0
Erroneous error message fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11029 c92efa57-630b-4861-b058-cf58834340f0
Removed duplicated routine write_header in Modules/xml_io_base.f90
make.depend and release-notes updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11030 c92efa57-630b-4861-b058-cf58834340f0
Added support for the Brillouin zone form the simple monoclinic lattice.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11031 c92efa57-630b-4861-b058-cf58834340f0
Comments cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11032 c92efa57-630b-4861-b058-cf58834340f0
Variable pdl_tot (total Berry phase) put in a module 
to be usable by other routines.
world_comm transformed in intra_image_comm.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11033 c92efa57-630b-4861-b058-cf58834340f0
rVV10 problem: kernel table file was neither written to nor read from data
directory. Maybe it would be smarter to have a "is_nonlocal" variable instead
of testing for inlc==1,2,3,N, not to be forgotten every time a new functional
is added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11034 c92efa57-630b-4861-b058-cf58834340f0
Problem with postprocessing and nonlocal fnctional rVV10 wasn't yet solved
by yesterday's commit


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11035 c92efa57-630b-4861-b058-cf58834340f0
Testing a variable (vdw_table_name) that may have never been initialized 
doesn't seem to me such a good idea


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11036 c92efa57-630b-4861-b058-cf58834340f0
BerkeleyGW interface: unsupported combination of parameters (BerkeleyGW Ticket #214)

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11037 c92efa57-630b-4861-b058-cf58834340f0