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3bbba19e85
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correct bug in cleanup script and update permissions accordingly
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2015-10-27 07:07:38 -04:00 |
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476bb5699d
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remove unused header file
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2015-10-26 23:35:39 -04:00 |
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39a6bcfadd
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use #include <...> for C++ system header
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2015-10-26 23:32:58 -04:00 |
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f634a5e140
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remove executable flag from makefiles
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2015-10-26 22:41:04 -04:00 |
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4ef17e1132
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add some simple tests for displace_atoms
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2015-10-26 19:15:26 -04:00 |
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b54bccf896
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plug memory leak from unneeded copy of string.
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2015-10-26 16:47:26 -04:00 |
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c7a132096f
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need to explicitly include time.h. linux has it implicitly, but windows requires it explicitly.
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2015-10-26 16:31:46 -04:00 |
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58176fdc78
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add some simple tests for rerun.
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2015-10-26 08:32:00 -04:00 |
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20b9fec39b
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add missing timeout re-init during "every" runs
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2015-10-25 18:14:01 -04:00 |
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f5af34c93d
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remove obsolete documentation from run and minimize and expand timerout description
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2015-10-25 17:34:35 -04:00 |
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0e2132e1f6
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using run_style respa with run pre no segfaults
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2015-10-25 17:27:26 -04:00 |
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a5d5791be7
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consolidate setup output and timer timeout message
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2015-10-25 17:27:08 -04:00 |
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dfa33f258a
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consolidate minimizer stop condition constants into min.h header and support timeout timer
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2015-10-25 12:10:15 -04:00 |
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693b8d7bc2
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do remaining timelimit output formatting locally
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2015-10-25 11:06:41 -04:00 |
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704936880c
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consolidate timeout initialization into run/minimize commands
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2015-10-25 11:06:12 -04:00 |
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43b64d276e
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print remaining walltime with 1/100th of a second resolution
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2015-10-25 10:52:34 -04:00 |
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18bd33924c
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make timeout implementation more consistent
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2015-10-24 22:39:21 -04:00 |
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9be09f5ddf
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reimplement wallclock timeout in timer class instead of update.
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2015-10-24 22:15:10 -04:00 |
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9c8fb961dc
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fix permissions for source files
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2015-10-24 17:57:25 -04:00 |
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55954dac5c
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
# Resolved Conflicts:
# doc/Manual.html
# doc/Manual.txt
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2015-10-24 06:50:12 -04:00 |
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86948924ca
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rephrase msi2lmp force field error message
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2015-10-24 01:20:32 -04:00 |
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97cd8b401e
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update reference data for current version of msi2lmp and LAMMPS
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2015-10-24 01:15:47 -04:00 |
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09aa1365cc
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undo timelimit code in minimizers
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2015-10-24 01:01:24 -04:00 |
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adfaeadf63
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add opls-aa test with decane molecules
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2015-10-24 00:55:02 -04:00 |
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104d5890b2
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step version number and document changes
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2015-10-24 00:53:06 -04:00 |
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94618089ad
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add CT-CT-CT-CT torsion parameter to the OPLS/AA force field file
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2015-10-23 23:31:55 -04:00 |
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9333dc8147
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make sure we return 0.0 in case no scalar compute condition is met
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2015-10-23 19:21:07 -04:00 |
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ecefd4597e
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remove dead code
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2015-10-23 19:15:17 -04:00 |
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5f2701e4b5
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fix typo
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2015-10-23 19:15:08 -04:00 |
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b421c1bc59
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whitespace and indentation cleanup
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2015-10-23 18:38:27 -04:00 |
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7edf1599ae
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cleanup of USER-SMTBQ package. broken in parallel run.
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2015-10-23 18:10:18 -04:00 |
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2045669c53
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adapt potential file header to common conventions
|
2015-10-23 18:09:48 -04:00 |
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98a6849292
|
''
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14213 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 19:59:37 +00:00 |
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a1a97efc3e
|
''
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14212 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 19:59:29 +00:00 |
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99dcf3ce7d
|
''
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14211 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 19:50:02 +00:00 |
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4e5fa8db12
|
''
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14210 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 19:49:53 +00:00 |
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7340e1b429
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14208 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 19:46:53 +00:00 |
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0035a690d1
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14207 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 19:46:50 +00:00 |
|
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2a1a318ce7
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 19:36:51 +00:00 |
|
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a27957c58f
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14201 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 17:16:34 +00:00 |
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ff974eb077
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14200 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 17:16:31 +00:00 |
|
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f04945de32
|
''
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14199 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 17:14:26 +00:00 |
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|
52ceb412e4
|
''
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14198 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 17:14:14 +00:00 |
|
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08157510b7
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14197 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 17:00:52 +00:00 |
|
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|
e53f61a869
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14196 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 14:53:22 +00:00 |
|
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|
07554c8efe
|
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
# Resolved Conflicts:
# doc/Manual.html
# doc/Manual.txt
# lib/colvars/colvarmodule.h
# src/Makefile
# src/min_cg.cpp
# src/min_fire.cpp
# src/min_quickmin.cpp
# src/min_sd.cpp
# src/respa.cpp
# src/version.h
|
2015-10-23 07:08:37 -04:00 |
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46755d0c7d
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14195 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 00:58:15 +00:00 |
|
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df128b06e8
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14194 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 00:57:02 +00:00 |
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7a9ae37e02
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14192 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 00:46:13 +00:00 |
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021a327e85
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14191 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2015-10-23 00:46:10 +00:00 |
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