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ea3af3c2bc
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resolve delete/free() mismatch
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2020-10-01 09:34:38 -04:00 |
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6928e79883
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Merge pull request #2395 from rbberger/collected-small-fixes
Fixes issues found via Static Code Analysis and from bug reports
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2020-09-30 19:23:52 -04:00 |
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cbc529881c
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support hybrid atom styles in in fix propel/self
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2020-09-30 14:07:46 -04:00 |
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23279836c9
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Invalidate pointer after deallocation
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2020-09-30 09:10:40 -04:00 |
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e0e4e516fc
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Merge pull request #2396 from akohlmey/openmp-compat-auto
Autodetect OpenMP compatibility setting for known compiler signatures
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2020-09-28 13:14:13 -04:00 |
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25bda86ad0
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fix typo
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2020-09-28 12:52:32 -04:00 |
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d8b55ecd65
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Merge pull request #2397 from akohlmey/remove-cilk-array-notation
Remove specializations using cilk array notation from USER-INTEL
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2020-09-28 11:56:02 -04:00 |
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407f445753
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remove specializations using cilk array notation
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2020-09-28 07:32:11 -04:00 |
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fdbdd26585
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include intel fortran compiler into intel cmake preset
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2020-09-26 22:30:21 -04:00 |
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b11b420b08
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small doc update for singularity
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2020-09-26 22:30:05 -04:00 |
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d23f7d14c9
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typo
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2020-09-25 22:20:31 -04:00 |
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7e68746ebe
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use safe reader function
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2020-09-25 22:16:19 -04:00 |
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adef7d4e18
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need to check for nthreads < 1 only if OpenMP is enabled
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2020-09-25 22:14:21 -04:00 |
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909960514a
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avoid unneeded division
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2020-09-25 22:10:51 -04:00 |
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6967522a4f
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fix logic error
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2020-09-25 22:08:28 -04:00 |
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172bb6050a
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use safe read function
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2020-09-25 22:08:22 -04:00 |
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a963e85846
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remove dead code
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2020-09-25 21:50:53 -04:00 |
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66c4627775
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Merge branch 'collected-small-fixes' of github.com:rbberger/lammps into collected-small-changes
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2020-09-25 18:14:50 -04:00 |
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2ffa50f2f8
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fix memory leak
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2020-09-25 18:13:52 -04:00 |
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ab08a27731
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correct data layout for creating integrate style
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2020-09-25 18:00:47 -04:00 |
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bd60174fd3
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fix argument dimensions
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2020-09-25 18:00:19 -04:00 |
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c0384eb264
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update code owners
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2020-09-25 17:52:51 -04:00 |
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c496b18a9d
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avoid memory leak
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2020-09-25 17:50:02 -04:00 |
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d1321a0860
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fix argument dimensions
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2020-09-25 17:49:52 -04:00 |
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e378532003
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avoid 32-bit integer overflow
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2020-09-25 17:31:49 -04:00 |
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5e110fe707
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update docs for autodetected OpenMP compatibility
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2020-09-25 16:45:39 -04:00 |
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2e67aa6b47
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autodetect OpenMP 4.0 semantic compatibility if not explicitly set
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2020-09-25 16:31:45 -04:00 |
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26ad664079
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Avoid string duplication and remove memory leak
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2020-09-25 13:44:28 -04:00 |
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28812b1ea7
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Merge pull request #2381 from akohlmey/collected-small-changes
Collected small changes
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2020-09-24 16:17:28 -04:00 |
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08270c3498
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update container descriptions
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2020-09-24 02:17:26 -04:00 |
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02c1480546
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update README in examples/COUPLE/simple
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2020-09-24 02:17:11 -04:00 |
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ac78f8f1e1
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update examples/COUPLE/simple sources to work with the current version of LAMMPS
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2020-09-24 01:30:34 -04:00 |
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b350dce573
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improve error messages for variables and python commands
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2020-09-23 19:02:55 -04:00 |
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2f8a5ddd1f
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xindy doesn't seem to be required (and is not available on CentOS 8)
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2020-09-23 17:13:09 -04:00 |
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85fe94a6dd
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Merge pull request #2388 from jrgissing/molecule_fragments_check
molecule: findfragments correction
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2020-09-23 15:54:37 -04:00 |
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790f636523
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rephrase
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2020-09-23 15:45:29 -04:00 |
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b6d98707ec
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molecule: revert overzealous error checking
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2020-09-23 11:23:10 -04:00 |
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2b30661b07
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molecule: correctly update docs
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2020-09-23 10:46:23 -04:00 |
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1be766c8cd
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molecule fragment: let's add more checks
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2020-09-23 10:37:33 -04:00 |
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ed3975054a
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fix typo
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2020-09-23 10:30:19 -04:00 |
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e29f838121
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also add error checks
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2020-09-23 10:28:48 -04:00 |
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88b8461e0f
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the right molecule fragment fix
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2020-09-23 10:19:38 -04:00 |
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343932f220
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document -DLAMMPS_TRAP_FPE
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2020-09-23 09:38:07 -04:00 |
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ab4dc9c343
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Merge pull request #2378 from junghans/cmake_install_fix
cmake: do not install mpi.h without library
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2020-09-22 21:37:57 -04:00 |
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20027cc7ec
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Merge pull request #2390 from Vsevak/hip_pppm_fix
Fix atomicAdd in PPPM/GPU for the HIP backend
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2020-09-22 18:04:12 -04:00 |
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9df1bb4db0
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remove obsolete makefiles. Makefile.xk7 is on death watch but Blue Waters still has such nodes
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2020-09-22 17:47:14 -04:00 |
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459d51bbea
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Do not disable atomics for HIP
atomics are disabled for NVIDIA 1.0 cards, which should not affect ROCm HIP
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2020-09-22 22:34:24 +03:00 |
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7b4304577a
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add -std=c++11 flag to compilation of all .cpp files on Linux
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2020-09-22 10:58:54 -04:00 |
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2d7b6a9008
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remove dead code
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2020-09-22 10:12:59 -04:00 |
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b878403aee
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update a few more singularity container definitions for doc build requirements
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2020-09-22 06:01:34 -04:00 |
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