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23501 Commits

Author SHA1 Message Date
Axel Kohlmeyer 6928e79883
Merge pull request #2395 from rbberger/collected-small-fixes 
Fixes issues found via Static Code Analysis and from bug reports
 2020-09-30 19:23:52 -04:00
Axel Kohlmeyer cbc529881c
support hybrid atom styles in in fix propel/self 2020-09-30 14:07:46 -04:00
Richard Berger 23279836c9
Invalidate pointer after deallocation 2020-09-30 09:10:40 -04:00
Axel Kohlmeyer e0e4e516fc
Merge pull request #2396 from akohlmey/openmp-compat-auto 
Autodetect OpenMP compatibility setting for known compiler signatures
 2020-09-28 13:14:13 -04:00
Axel Kohlmeyer 25bda86ad0
fix typo 2020-09-28 12:52:32 -04:00
Axel Kohlmeyer d8b55ecd65
Merge pull request #2397 from akohlmey/remove-cilk-array-notation 
Remove specializations using cilk array notation from USER-INTEL
 2020-09-28 11:56:02 -04:00
Axel Kohlmeyer 407f445753
remove specializations using cilk array notation 2020-09-28 07:32:11 -04:00
Axel Kohlmeyer fdbdd26585
include intel fortran compiler into intel cmake preset 2020-09-26 22:30:21 -04:00
Axel Kohlmeyer b11b420b08
small doc update for singularity 2020-09-26 22:30:05 -04:00
Axel Kohlmeyer d23f7d14c9
typo 2020-09-25 22:20:31 -04:00
Axel Kohlmeyer 7e68746ebe
use safe reader function 2020-09-25 22:16:19 -04:00
Axel Kohlmeyer adef7d4e18
need to check for nthreads < 1 only if OpenMP is enabled 2020-09-25 22:14:21 -04:00
Axel Kohlmeyer 909960514a
avoid unneeded division 2020-09-25 22:10:51 -04:00
Axel Kohlmeyer 6967522a4f
fix logic error 2020-09-25 22:08:28 -04:00
Axel Kohlmeyer 172bb6050a
use safe read function 2020-09-25 22:08:22 -04:00
Axel Kohlmeyer a963e85846
remove dead code 2020-09-25 21:50:53 -04:00
Axel Kohlmeyer 66c4627775
Merge branch 'collected-small-fixes' of github.com:rbberger/lammps into collected-small-changes 2020-09-25 18:14:50 -04:00
Axel Kohlmeyer 2ffa50f2f8
fix memory leak 2020-09-25 18:13:52 -04:00
Axel Kohlmeyer ab08a27731
correct data layout for creating integrate style 2020-09-25 18:00:47 -04:00
Axel Kohlmeyer bd60174fd3
fix argument dimensions 2020-09-25 18:00:19 -04:00
Axel Kohlmeyer c0384eb264
update code owners 2020-09-25 17:52:51 -04:00
Axel Kohlmeyer c496b18a9d
avoid memory leak 2020-09-25 17:50:02 -04:00
Axel Kohlmeyer d1321a0860
fix argument dimensions 2020-09-25 17:49:52 -04:00
Axel Kohlmeyer e378532003
avoid 32-bit integer overflow 2020-09-25 17:31:49 -04:00
Axel Kohlmeyer 5e110fe707
update docs for autodetected OpenMP compatibility 2020-09-25 16:45:39 -04:00
Axel Kohlmeyer 2e67aa6b47
autodetect OpenMP 4.0 semantic compatibility if not explicitly set 2020-09-25 16:31:45 -04:00
Richard Berger 26ad664079
Avoid string duplication and remove memory leak 2020-09-25 13:44:28 -04:00
Axel Kohlmeyer 28812b1ea7
Merge pull request #2381 from akohlmey/collected-small-changes 
Collected small changes
 2020-09-24 16:17:28 -04:00
Axel Kohlmeyer 08270c3498
update container descriptions 2020-09-24 02:17:26 -04:00
Axel Kohlmeyer 02c1480546
update README in examples/COUPLE/simple 2020-09-24 02:17:11 -04:00
Axel Kohlmeyer ac78f8f1e1
update examples/COUPLE/simple sources to work with the current version of LAMMPS 2020-09-24 01:30:34 -04:00
Axel Kohlmeyer b350dce573
improve error messages for variables and python commands 2020-09-23 19:02:55 -04:00
Axel Kohlmeyer 2f8a5ddd1f
xindy doesn't seem to be required (and is not available on CentOS 8) 2020-09-23 17:13:09 -04:00
Axel Kohlmeyer 85fe94a6dd
Merge pull request #2388 from jrgissing/molecule_fragments_check 
molecule: findfragments correction
 2020-09-23 15:54:37 -04:00
Axel Kohlmeyer 790f636523
rephrase 2020-09-23 15:45:29 -04:00
Jacob Gissinger b6d98707ec molecule: revert overzealous error checking 2020-09-23 11:23:10 -04:00
Jacob Gissinger 2b30661b07 molecule: correctly update docs 2020-09-23 10:46:23 -04:00
Jacob Gissinger 1be766c8cd molecule fragment: let's add more checks 2020-09-23 10:37:33 -04:00
Jacob Gissinger ed3975054a fix typo 2020-09-23 10:30:19 -04:00
Jacob Gissinger e29f838121 also add error checks 2020-09-23 10:28:48 -04:00
Jacob Gissinger 88b8461e0f the right molecule fragment fix 2020-09-23 10:19:38 -04:00
Axel Kohlmeyer 343932f220
document -DLAMMPS_TRAP_FPE 2020-09-23 09:38:07 -04:00
Axel Kohlmeyer ab4dc9c343
Merge pull request #2378 from junghans/cmake_install_fix 
cmake: do not install mpi.h without library
 2020-09-22 21:37:57 -04:00
Axel Kohlmeyer 20027cc7ec
Merge pull request #2390 from Vsevak/hip_pppm_fix 
Fix atomicAdd in PPPM/GPU for the HIP backend
 2020-09-22 18:04:12 -04:00
Axel Kohlmeyer 9df1bb4db0
remove obsolete makefiles. Makefile.xk7 is on death watch but Blue Waters still has such nodes 2020-09-22 17:47:14 -04:00
Vsevak 459d51bbea Do not disable atomics for HIP 
atomics are disabled for NVIDIA 1.0 cards, which should not affect ROCm HIP
 2020-09-22 22:34:24 +03:00
Axel Kohlmeyer 7b4304577a
add -std=c++11 flag to compilation of all .cpp files on Linux 2020-09-22 10:58:54 -04:00
Axel Kohlmeyer 2d7b6a9008
remove dead code 2020-09-22 10:12:59 -04:00
Axel Kohlmeyer b878403aee
update a few more singularity container definitions for doc build requirements 2020-09-22 06:01:34 -04:00
Axel Kohlmeyer 1eebdcbd03
fix obvious bugs 2020-09-22 05:34:29 -04:00