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bf48f3e240
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Merge pull request #758 from mkanski/ci-ReaxFF
Modification of ReaxFF
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2018-01-16 13:04:20 -07:00 |
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4c0cd5f1ad
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add short bond cutoff warning also to USER-OMP
This implements the warning about a total cutoff shorter than 2x bond cutoff also to the USER-OMP variant of reax/c
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2018-01-16 13:50:49 -05:00 |
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92742c5373
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Introduced the change in reax/c/omp
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2018-01-10 18:00:22 +01:00 |
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2f857c6eda
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correct fix neigh/history/omp to properly support -DLAMMPS_BIGBIG compilation
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2017-12-13 15:12:14 -05:00 |
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5179efd2bb
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Merge pull request #741 from stanmoore1/kk_compile
Reduce Kokkos compile dependencies
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2017-12-07 08:24:22 -07:00 |
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abb2fe5be7
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Merge pull request #740 from stanmoore1/improve_reax
Improve ReaxFF
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2017-12-07 08:23:47 -07:00 |
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80dffb27e2
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Add missing header files
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2017-12-01 11:33:42 -07:00 |
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8c2d38c7e9
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Remove non-existent function in reaxc_forces_omp
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2017-11-30 09:13:03 -07:00 |
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fa6fc947f2
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fix issues in FixNeighHistory and FixNeighHistoryOMP reported in https://sourceforge.net/p/lammps/mailman/message/36138319/
This supersedes and closes PR #734
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2017-11-28 11:28:15 -05:00 |
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0148c2ac81
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updated neighbor list history processing for USER-OMP
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2017-10-23 14:12:19 -04:00 |
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e44196c011
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Merge pull request #694 from akohlmey/bond-gromos
Add gromos bond style
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2017-10-18 13:27:15 -06:00 |
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17c17ac409
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update multi-threaded neighbor list build for neighbor list refactor
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2017-10-18 11:25:15 -04:00 |
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39ededd46c
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update respa/omp integrator style for neighbor list refactor
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2017-10-18 11:24:44 -04:00 |
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2c7528811d
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update several pair styles to be compliant with refactored respa lists data structures
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2017-10-18 11:24:12 -04:00 |
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374d619769
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add gromos bond style
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2017-10-16 14:57:12 -04:00 |
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5fb5f70ec6
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update USER-OMP code for shear history neighbor refactoring
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2017-10-16 14:37:20 -04:00 |
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53aa92cfaf
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add support for neighbor list history refactoring in USER-OMP part 2
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2017-10-11 10:30:29 -04:00 |
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7e35042c42
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add support for neighbor list history refactoring in USER-OMP part 1
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2017-10-11 10:29:41 -04:00 |
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eecd2fbaee
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Remove hardcoded value in fix_qeq_reax
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2017-10-05 11:23:31 -06:00 |
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ec23aef20b
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fix reaxc division by zero bug also for USER-OMP variant
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2017-07-20 18:19:53 -04:00 |
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8499e72cdc
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updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with multiple threads in use
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2017-07-20 12:11:46 -04:00 |
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358915d16e
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avoid division by zero in peri pair styles
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2017-07-18 07:26:45 -04:00 |
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bc5186bc30
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fix unitialized pointer issue in USER-OMP with pppm/disp
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2017-07-18 00:44:24 -04:00 |
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c3a2ed0d1b
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plug small memory leak in USER-OMP variants of pppm kspace styles
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2017-07-17 23:56:38 -04:00 |
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32ca58bdf2
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whitespace cleanup
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2017-07-13 17:34:30 -04:00 |
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609c8b1e87
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add flag to reax/c system struct to signaling, whether OpenMP is active
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2017-07-13 17:32:27 -04:00 |
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fc36754ca2
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Merge pull request #561 from v0i0/fix-airebo-various
Fix Various AIREBO issues
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2017-07-13 13:10:42 -06:00 |
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fc6c10c9a9
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Merge pull request #571 from hasanmetin/reaxc-omp-credits-update
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
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2017-07-13 11:27:18 -06:00 |
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de8d417aec
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fix off-by-one memory allocation bug
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2017-07-13 10:55:13 -04:00 |
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0af9203fdc
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remove useless and incorrect neighbor list request in fix qeq/comb/omp
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2017-07-12 18:32:04 -04:00 |
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f7f4a24930
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whitspace cleanup
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2017-07-11 15:01:15 -04:00 |
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338fc28970
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combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp
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2017-07-11 14:59:08 -04:00 |
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5a1e020bf0
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updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
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2017-07-11 08:05:36 -07:00 |
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e493b6a648
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Fix sigcut class variable actually used
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2017-07-05 22:52:29 +02:00 |
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8c3f6947ad
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remove unused variables to silence compiler warnings
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2017-07-05 16:19:59 -04:00 |
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ff761d639a
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Sync AIREBO USER-OMP implementation.
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2017-07-05 15:29:40 +02:00 |
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6fc0a94e87
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Merge pull request #524 from martok/package-meamc
Package USER-MEAMC
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2017-07-03 12:30:01 -06:00 |
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9eeb97b039
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Merge pull request #544 from akohlmey/tip4p-triclinic
Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp
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2017-07-03 12:24:18 -06:00 |
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18983c307e
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fix qeq/reax/omp bugfix from metin
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2017-06-23 16:24:00 -04:00 |
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05fbf93455
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skip deleting internal data before setup has been run
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2017-06-23 10:37:00 -04:00 |
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f8364342c2
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port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp
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2017-06-22 18:12:28 -04:00 |
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0cfe8980d4
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dead code removal
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2017-06-20 22:07:40 -04:00 |
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15c596153a
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remove dead code
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2017-06-20 17:38:28 -04:00 |
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812f1a8fab
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remove local variables shadowing global ones in BondsOMP()
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2017-06-20 17:20:57 -04:00 |
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ffa906de6f
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add C++ format identifiers to .h files
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2017-06-20 16:18:34 -04:00 |
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72a1364d85
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Merge branch 'master' into package-meamc
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2017-06-20 13:21:46 -04:00 |
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164cedf353
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protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to ignore unsupported directives
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2017-06-19 15:31:20 -04:00 |
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0588c382f0
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Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker
Bugfix in AIREBO as reported in #59 by @KammIma
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2017-06-15 11:12:29 -06:00 |
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d3c90f3c14
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Merge pull request #510 from akohlmey/collected-small-changes
Collected small changes
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2017-06-15 11:12:14 -06:00 |
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5c5b4ffadb
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Merge pull request #522 from akohlmey/tip4p-cleanup-refactor
Refactor and bugfix for some TIP4P pair styles
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2017-06-15 08:48:52 -06:00 |
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