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2f6bbcfbbc
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output detailed multi-thread performance data only with "timer full"
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2017-06-09 15:11:40 -04:00 |
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2686b7f830
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simplify compatibility check for fix reax/c/bonds with pair styles
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2017-06-09 14:39:52 -04:00 |
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d3a863e7af
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when identifying molecules/clusters fall back to unfiltered coordinates for ghost atoms
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2017-06-09 14:35:12 -04:00 |
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64e8000720
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expand error message requiring a reax/c derived pair style
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2017-06-09 11:42:35 -04:00 |
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c160d0cd5e
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fix reax/c/species/omp doesn't is not needed anymore
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2017-06-09 11:04:11 -04:00 |
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9222278fb5
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match reax/c pair style variants against prefix and not full name
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2017-06-09 11:00:16 -04:00 |
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3025996407
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Merge branch 'master' into add-user-reaxc-omp
This updates the code base with several required updates from master
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2017-05-31 12:53:38 -04:00 |
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d2b6559039
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Fixing issue in fix_qeq_reax
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2017-05-31 10:52:03 -06:00 |
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286d4f2743
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Merge pull request #506 from lammps/snap
SNAP changes by Aidan
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2017-05-30 13:32:00 -06:00 |
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952b18fc02
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Merge pull request #494 from rbberger/small_updates
Collection of minor updates
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2017-05-30 10:51:24 -06:00 |
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816fa93429
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Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix
Fix bug where fix/compute style names were not correctly set with suffixes
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2017-05-30 10:49:27 -06:00 |
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f4f975edd6
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Merge pull request #495 from akohlmey/doc-fixes
Collected small updates and bugfixes
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2017-05-30 10:48:57 -06:00 |
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cff4e4a837
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Merge pull request #468 from andeplane/gcmc_fix_nlocal
Using correct value for atom->nlocal in translate/rotate in fix_gcmc.cpp
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2017-05-30 10:45:39 -06:00 |
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32db4660bd
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Merge pull request #460 from andeplane/gcmc_fix
Setting molecule COM to 0 after moving atoms
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2017-05-30 10:45:23 -06:00 |
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22fdb1fc14
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SNAP changes by Aidan
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2017-05-30 10:21:07 -06:00 |
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412cb8f089
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avoid hang in fix reax/c/species when multiple atoms have the exact same x-coordinate
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2017-05-30 08:15:55 -04:00 |
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092806ad4f
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no need for special whitespace handling in library interface
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2017-05-30 07:55:48 -04:00 |
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4ae314731d
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must not use strtok() in library function as it is not re-entrant and may be used inside LAMMPS commands
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2017-05-30 07:42:10 -04:00 |
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4b8d2e829c
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triclinic member variable is referenced in destructor and thus must be initialized in constructor
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2017-05-30 07:41:01 -04:00 |
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d93938f7e1
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displace_atom rotate needs to operate on unwrapped coordinates with image flags set to zero
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2017-05-29 16:57:35 -04:00 |
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c0339120d2
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add missing neighbor list class definitions to USER-OMP
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2017-05-26 21:28:41 -04:00 |
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5a23d2d1da
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fix bug in computing mixed EAM potentials introduced by TI modifications
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2017-05-26 20:28:45 -04:00 |
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de446ace2f
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Merge branch 'user-manifold-doc-fix' of https://github.com/Pakketeretet2/lammps into doc-fixes
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2017-05-26 18:44:29 -04:00 |
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2055110e05
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Fixed typo in dox.
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2017-05-26 17:38:21 -04:00 |
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5b1e582f03
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prevent segfault when defining pair_style comb3 without arguments
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2017-05-26 10:52:20 -04:00 |
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f1ec6dc41a
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dead code removal and reformatting
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2017-05-25 18:55:07 -04:00 |
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c3f6e27bfe
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augment documentation for newly added multi-threaded reax/c styles
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2017-05-25 17:00:19 -04:00 |
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0a2fe70511
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remove redundant code from fix qeq/reax and qeq/reax/omp
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2017-05-25 16:31:31 -04:00 |
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53e7fee5b7
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Merge branch 'doc-fixes' of github.com:akohlmey/lammps into doc-fixes
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2017-05-25 10:11:31 -04:00 |
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5291f2ed6e
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fix bug in fix shear/history reported by kevin hanley. see #500
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2017-05-25 10:11:24 -04:00 |
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99a68e487f
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fix suffix style handling bug for adding fixes and computes
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2017-05-25 02:01:04 -04:00 |
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271431ab18
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clean up code so it can be compiled with and without OpenMP enabled regardless of whether the USER-OMP package is installed
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2017-05-24 17:25:57 -04:00 |
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88d4150d2b
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remove trailing whitespace
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2017-05-24 16:29:56 -04:00 |
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0e3cfbc007
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remove trailing whitespace
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2017-05-24 16:29:26 -04:00 |
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5345ad2da7
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merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. compiles only with -fopenmp active
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2017-05-24 16:24:43 -04:00 |
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ead05f81c0
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Merge branch 'pair_morse_soft-doc-fix' of https://github.com/Pakketeretet2/lammps into doc-fixes
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2017-05-24 13:56:54 -04:00 |
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4f9e7cbd16
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Cleaned up docs for pair_mores, a missing :pre ruined formatting.
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2017-05-24 13:36:14 -04:00 |
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bb890941ca
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first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC
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2017-05-24 00:19:36 -04:00 |
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bdfb7c69ea
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Remove unused code detected by coverity CID 177700
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2017-05-22 17:51:40 -04:00 |
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084626e60b
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Fixes coverity issue CID 179426
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2017-05-22 17:36:16 -04:00 |
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a7d790a827
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Fixes coverity issue CID 179439
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2017-05-22 17:33:47 -04:00 |
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8a630ff4ec
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Fixes coverity issue CID 179440
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2017-05-22 17:32:07 -04:00 |
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617ca4e0c8
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Fixes coverity issue CID 179436
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2017-05-22 17:30:46 -04:00 |
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06a4f47a4c
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Merge remote-tracking branch 'upstream/master' into small_updates
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2017-05-22 17:14:29 -04:00 |
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4780d72809
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use '&&' and '||' instead of 'and' and 'or' operators for consistency
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2017-05-22 14:42:42 -04:00 |
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97d3c843c4
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small documentation fixes to fix typos and formatting issues
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2017-05-21 11:13:47 -04:00 |
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2225fce94e
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patch 19May17
patch_19May2017
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2017-05-19 07:35:36 -06:00 |
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9593e05c9e
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Force PDF documentation build to fail on first error
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2017-05-18 19:37:08 -04:00 |
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941b737319
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Merge pull request #493 from akohlmey/doc-and-example-fixes
Doc and example fixes
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2017-05-18 16:40:46 -06:00 |
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654e09e999
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correct input examples affected by the Pair::settings() bugfix
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2017-05-18 18:34:27 -04:00 |
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