ccavazzoni
8a520cbe5d
- adding support file for qmmm simulations to setup auxiliary quantities like
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atomic radii, which are not defined in the atomic code and makes the "fix"
for LAMMPS more clumsy.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12610 c92efa57-630b-4861-b058-cf58834340f0
2016-07-25 07:22:56 +00:00
giannozz
02ce4df8d6
make.sys => make.inc. All other codes using make.sys should modify their build
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mechanism accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
2016-06-25 07:26:50 +00:00
ccavazzoni
fdf7766648
- FFT Modules replaced by FFTXlib
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11857 c92efa57-630b-4861-b058-cf58834340f0
2015-11-21 10:37:48 +00:00
giannozz
bd6867cb1e
Patch by Axel to ensure compilation on Windows
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11840 c92efa57-630b-4861-b058-cf58834340f0
2015-11-13 20:33:05 +00:00
giannozz
d600cc5ea2
The string containing the MD5 hash could contain control character as it was
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not initialized in case of failure. Modified to return an error message
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11780 c92efa57-630b-4861-b058-cf58834340f0
2015-10-09 18:57:46 +00:00
giannozz
0c9876eea7
Preprocessing option __INTEL replaced by __INTEL_COMPILER that the compiler
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automatically recognizes. Please verify if clib/stack.c always compile or not.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11761 c92efa57-630b-4861-b058-cf58834340f0
2015-09-24 13:10:28 +00:00
paulatto
9982a6c061
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.
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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
2014-06-04 14:23:19 +00:00
paulatto
63e85afa7f
Added the possibility to intercept several signal and trigger a proper stop of the code, as if the file prefix.EXIT was found.
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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
2014-06-04 14:12:13 +00:00
giannozz
fd7d2618b1
Modified according to suggestion by Pizzi and Cepellotti
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10955 c92efa57-630b-4861-b058-cf58834340f0
2014-05-09 19:04:20 +00:00
giannozz
7c01062ba0
Final (?) set of changes to the build system, especially for Windows (Axel)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10590 c92efa57-630b-4861-b058-cf58834340f0
2013-11-07 21:06:06 +00:00
giannozz
d224f9d7b8
Small fixes for unitialized variables and questionable constructs,
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courtesy of Ake Sandgren
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10577 c92efa57-630b-4861-b058-cf58834340f0
2013-11-05 14:35:41 +00:00
giannozz
dab27f2c0d
More cleanup of mpi modules, plus support for cross-compilation on windows
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using the mingw compiler (Axel)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10573 c92efa57-630b-4861-b058-cf58834340f0
2013-11-04 09:58:24 +00:00
giannozz
4338c04895
Fixes for more warnings (e.g. unitialized variables) by Axel
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10526 c92efa57-630b-4861-b058-cf58834340f0
2013-10-10 14:24:18 +00:00
giannozz
41c8b628f1
Minor fixes by Axel to reduce the number of compiler warnings - harmless but
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too many of them may hide serious warnings
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10524 c92efa57-630b-4861-b058-cf58834340f0
2013-10-10 12:46:35 +00:00
paulatto
4bccbf5dd8
l1 is an unsigned int: it cannot be negative, error is signaled by it being == 0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10129 c92efa57-630b-4861-b058-cf58834340f0
2013-04-09 13:44:09 +00:00
paulatto
99900e84ab
Added a small C function to do a binary copy of a file and an interface to call it from fortran
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res = f_copy(source, dest)
returns:
0 : no error
-1 : cannot open source
-2 : cannot open dest
-3 : error while writing
-4 : disk full while writing
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10111 c92efa57-630b-4861-b058-cf58834340f0
2013-04-07 15:34:07 +00:00
paulatto
3aff3512d1
avoid excessive complaining
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10053 c92efa57-630b-4861-b058-cf58834340f0
2013-03-12 10:27:14 +00:00
paulatto
0db771c5c1
All c/fortran interfaces replace with iso_c_binding.
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f_mkdir replaced with a more explicit f_mkdir_safe, f_mkdir is now a direct wrapper of the POSIX function.
f_mkdir_safe now checks if a directory exists and is writable before creating it, it will only return error if at the end the directory is not writable
Possible causes: file exists but is not a directory; exists and is a directory, but not owned by the user; broken filesystem; perverted umask
check_tempdir does not change directly, but it benefits from the changes in f_mkdir_safe
parallel_mkdir replaced with check_tempdir where it was necessary
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10052 c92efa57-630b-4861-b058-cf58834340f0
2013-03-11 10:40:05 +00:00
giannozz
e3358243f9
variable freed too earlyx
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10046 c92efa57-630b-4861-b058-cf58834340f0
2013-03-10 19:33:55 +00:00
paulatto
785427abff
Added double-check of tmp directory existing and being user-writable. This prevents unexpected crashes when outdir exists but is not a directory or is a directory owned by another user.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10045 c92efa57-630b-4861-b058-cf58834340f0
2013-03-10 13:44:28 +00:00
giannozz
6fd015975a
Some cleanup of tmp_dir creation. It may break a few things, in particular the
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restart mechanism (it is already rather broken anyway). Notable changes:
- variable "restart" is set to true if restart_mode='restart' on input,
independently upon the value of other variables
- the way tmp_dir and wfc_dir are created if not existent is simplified
- f_mkdir returns -1 if directory exists, 0 if created, 1 if error
- data-file.xml is no longer removed/renamed if restart_mode='from_scratch'.
I don't remember why it was done (although I remember there was a reason)
and cannot see why it should be done. If restarting is dictated by input
options, it shouldn't matter whether there is already a data-file.xml file
on disk or not
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10031 c92efa57-630b-4861-b058-cf58834340f0
2013-03-02 14:44:00 +00:00
giannozz
f0e2f5a47c
Minor corrections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10000 c92efa57-630b-4861-b058-cf58834340f0
2013-02-21 08:26:04 +00:00
giannozz
6f7c3830d7
make.depend and scrpt generating them updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9573 c92efa57-630b-4861-b058-cf58834340f0
2012-10-24 14:31:17 +00:00
paulatto
d70e0802d4
minor bugs
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9542 c92efa57-630b-4861-b058-cf58834340f0
2012-10-16 13:13:59 +00:00
paulatto
7350275bd6
fixed to not include any header if -D__PTRACE is not set
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9511 c92efa57-630b-4861-b058-cf58834340f0
2012-10-10 17:48:27 +00:00
paulatto
6754325b17
Added the possibility to do print backtrace symbols in case of error,
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compile with -D__PTRACE to activate.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9508 c92efa57-630b-4861-b058-cf58834340f0
2012-10-10 15:58:57 +00:00
paulatto
e4e7d4e226
Apparently the t_mode c structure is not so trivial to use, removed the possobility to specify an umask in mkdir and removed the interface to chmod
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8584 c92efa57-630b-4861-b058-cf58834340f0
2012-02-06 15:03:21 +00:00
paulatto
dd92bf644a
Small fix because of mkdir returning -1 when directory already exists
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8583 c92efa57-630b-4861-b058-cf58834340f0
2012-02-06 14:50:38 +00:00
giannozz
d54950b4e7
Harmless memory leak: missing deallocation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8216 c92efa57-630b-4861-b058-cf58834340f0
2011-10-22 14:13:21 +00:00
giannozz
b133da40d2
Added a few final deallocations - There should be no side effects, but
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I haven't tried all codes calling clean_pw (e.g. phonon)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8214 c92efa57-630b-4861-b058-cf58834340f0
2011-10-21 21:22:04 +00:00
marsamos
b077c491e5
forgot to clean patches before commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7786 c92efa57-630b-4861-b058-cf58834340f0
2011-05-17 09:39:46 +00:00
marsamos
051b652b95
deleted old GIPAW
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7785 c92efa57-630b-4861-b058-cf58834340f0
2011-05-17 09:38:53 +00:00
ccavazzoni
4e1dba6525
- adding symlink function to be used with PLUMED and CP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7698 c92efa57-630b-4861-b058-cf58834340f0
2011-04-25 20:57:25 +00:00
marsamos
371ebb3859
add chdir to c_mkdir.c
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7560 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 16:40:29 +00:00
marsamos
352f0611e5
c_mkdir modified. Now returns value of -1 if he do not manage
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to create the dir and the dir does not exist, otherwise reurns value of 0.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7443 c92efa57-630b-4861-b058-cf58834340f0
2011-01-27 10:08:28 +00:00
degironc
b91c455bb2
clean-up of the md5_from_file routine
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R.Sabatini (via SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6995 c92efa57-630b-4861-b058-cf58834340f0
2010-08-19 15:30:58 +00:00
giannozz
3e16cf2b10
New routine calculating md5 seems to work properly
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6988 c92efa57-630b-4861-b058-cf58834340f0
2010-08-18 14:39:50 +00:00
marsamos
c673310ef8
io part of parallelization on images moved to image_io_routines. First step
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for NEB cleaning.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6974 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 15:39:53 +00:00
degironc
b75413adf0
adding a few routines needed to calculate md5 checksum of a given file.
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They are intended to be used to calculate (and echo on the output) the
md5 checksum of the peudopotential files in order to be able to verify their
identity/integrity when comparing calculations performed at different
times or on different machines
R. Sabatini - S. de Gironcoli
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6962 c92efa57-630b-4861-b058-cf58834340f0
2010-08-13 10:50:08 +00:00
giannozz
4934b395ba
Added signal processing by RdM. Disabled by default, enabled by option
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-D__TRAP_SIGUSR1 or using "./configure --enable-signals"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6370 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 19:25:34 +00:00
giannozz
881fac18e1
Removed a few comments in C++ style (//). Some old compilers might complain.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6318 c92efa57-630b-4861-b058-cf58834340f0
2010-01-26 14:06:59 +00:00
giannozz
04a06fec64
memstat.c modified to be compliant with C standard (picky compilers may complain)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5998 c92efa57-630b-4861-b058-cf58834340f0
2009-10-10 16:36:49 +00:00
giannozz
235929fb79
More of the same...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5796 c92efa57-630b-4861-b058-cf58834340f0
2009-08-01 20:55:14 +00:00
dalcorso
37fc952f13
ctrl+M removed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5544 c92efa57-630b-4861-b058-cf58834340f0
2009-05-01 13:41:10 +00:00
kokalj
721f0716d5
Fixing an overflow bug:
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for(i=0;i-len-1;i++) strHelper[i]=' '
This was probably a typo and i<len-1 was meant.
This overflow bug had a very severe consequence on one of my
machine: all negative values were parsed as being positive.
Adding a check that a maximum size of len is 256, and also the length
of strHelper/strError strings changed to 257, or the last char in
strExpression was eaten. For more detailes see the file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5517 c92efa57-630b-4861-b058-cf58834340f0
2009-04-10 11:20:32 +00:00
ccavazzoni
8a2f375337
- char array (string) substituted with int array, name of function
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modified with the addition of _int suffix
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5503 c92efa57-630b-4861-b058-cf58834340f0
2009-04-05 07:51:20 +00:00
ccavazzoni
98c33296cb
- few more drivers useful in the MPI+OpenMP parallel FFT
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5488 c92efa57-630b-4861-b058-cf58834340f0
2009-03-31 14:49:54 +00:00
giannozz
3675de688a
#ifdef __INTEL moved inside clib/stack.c .The C code used to be compiled
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in all cases, causing problems in at least one obscure software configuration
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5482 c92efa57-630b-4861-b058-cf58834340f0
2009-03-25 15:11:41 +00:00
giannozz
682e063081
Minor changes for Sun Sparcs
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5263 c92efa57-630b-4861-b058-cf58834340f0
2008-11-04 11:04:30 +00:00
giannozz
0b8cbf3b75
Configure modified so that it recognizes FFTW3 and FFT libraries from ACML.
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Mostly untested. Support for external fftw v.2 removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5228 c92efa57-630b-4861-b058-cf58834340f0
2008-10-18 14:40:51 +00:00