jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
17,545 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

17545 Commits

Author SHA1 Message Date
Stan Moore 9e3dc26599 Fix name in pair_exp6_rx_kokkos 2019-06-07 16:41:41 -06:00
Stan Moore 8da75c2040 Merge branch 'master' of github.com:lammps/lammps into enh-ext-reaxc 2019-06-07 16:33:44 -06:00
Stan Moore 85999fc4a7 Restore original compute_h in fix_qeq_reax_kokkos 2019-06-07 16:31:31 -06:00
Stan Moore 73fa8d4055 Rename Kokkos variables 2019-06-07 16:30:02 -06:00
Stan Moore bd237a05b8 Tweak scalar view allocation 2019-06-07 15:46:04 -06:00
Stan Moore 4941f11ad4 Remove unused tag 2019-06-07 15:37:49 -06:00
Richard Berger afab5ef303 Move CMake part on coverage into its own file 2019-06-07 12:24:35 -04:00
Richard Berger a7c02e699e Move CMake utilities into LAMMPSUtils.cmake 2019-06-07 12:18:49 -04:00
Richard Berger 8fed39d726 Move CMake documentation build section into its own file 2019-06-07 12:16:01 -04:00
Axel Kohlmeyer b9e10d55e2
Merge pull request #1492 from akohlmey/collected-small-changes 
Collected small changes for the next patch
 2019-06-07 11:07:10 -04:00
Axel Kohlmeyer 1f1a0f95b2
Merge pull request #1497 from junghans/check_for_immintrin 
cmake: check for immintrin.h
 2019-06-07 10:57:56 -04:00
Axel Kohlmeyer 61e9dc4c8d
more accurate checking for styles using utils::strmatch() instead of strcmp() or strncmp() 2019-06-07 07:14:57 -04:00
Axel Kohlmeyer b53df3dd63
disable optimization on functions building factories for many entries 
this will speed up compilation and also avoid spurious warnings with gcc 4.4 and later
 2019-06-06 20:37:17 -04:00
Axel Kohlmeyer 56e3b1d1f4
remove dead code 2019-06-06 20:22:08 -04:00
Axel Kohlmeyer fde7e2de3c
switch to use alternate flag 2019-06-06 15:08:26 -04:00
Axel Kohlmeyer e2391edce6
turn off only variable tracking and make people wait again 2019-06-06 14:44:28 -04:00
Stan Moore f7026491f1 Code reformat 2019-06-06 09:59:41 -06:00
Axel Kohlmeyer 40a2f275c2
Fix a few more issues resulting from "nelements != atom->types" 
this also detects in a more safely fashion, whether there is data in the second part of the input file, that is still formatted for he first part.
 2019-06-05 17:11:53 -04:00
Axel Kohlmeyer e549f911f7
turn off variable tracking through turning off optimization for GCC 4.4 and later 
This will avoid a difficult to interpret warning and in
addition speed up compilation of this one file by avoiding
to try to optimize something, that needs no optimization.
 2019-06-05 14:36:08 -04:00
Axel Kohlmeyer 34dca6dc79
advance warning message about collecting styles and packages info to an earlier slot in the process 2019-06-05 14:32:02 -04:00
Christoph Junghans 2ebc40deb3 cmake: check for immintrin.h 2019-06-05 11:13:48 -06:00
mkanski e9b4ab7363 Fixed potential file parsing when NULL or only some elements are used. 2019-06-05 16:12:24 +02:00
Axel Kohlmeyer 8e43a45925
Detect and error out on invalid kspace mesh settings. make coulomb and dispersion settings consistent 2019-06-05 01:10:44 -04:00
Axel Kohlmeyer 92f078cfff
nicer typesetting of "none, zero, hybrid" potential styles in commands lists 2019-06-04 22:29:25 -04:00
Kamesh AK 708052dc81 reaxc/qeq optimization - using kokkos hierarchical parallelism 2019-06-04 14:22:43 -07:00
Axel Kohlmeyer 0849e03d1b
Merge pull request #1490 from akohlmey/next_version 
Step version number for stable release
 2019-06-04 15:23:13 -04:00
Axel Kohlmeyer 045c312c49
Merge pull request #1489 from akohlmey/cmake-2.8-compatibility 
Change test for OpenMP default setting to be compatible with CMake 2.8.x
 2019-06-04 11:03:22 -04:00
Axel Kohlmeyer 47c6cd86f2
Merge pull request #1477 from jrgissing/bond/react-reaction_topology_overflow 
Implement fix bond/react reaction topology overflow checks
 2019-06-04 11:02:57 -04:00
Axel Kohlmeyer 27cd78b96d
Merge pull request #1488 from akohlmey/doc-removed-features 
Document removed features
 2019-06-03 22:58:20 -04:00
Axel Kohlmeyer dd97a7540e
Merge pull request #1486 from sstrong99/patch-1 
Fix error in E3B documentation
 2019-06-03 22:58:02 -04:00
Axel Kohlmeyer 272c536326
use 3 letters for month only 2019-06-03 22:52:40 -04:00
Axel Kohlmeyer 0b13fbe733
step version number for stable release 2019-06-03 22:47:44 -04:00
Aidan Thompson 960a975e2a Added compact arrays, removed unused openmp stuff 2019-06-03 19:50:40 -06:00
Axel Kohlmeyer 021f0c1fc6
use consistent variable evaluation in if() 2019-06-03 19:50:48 -04:00
Axel Kohlmeyer 5d96ecff25
fix typo 2019-06-03 19:44:40 -04:00
Axel Kohlmeyer c76b79f021
chance test for OpenMP default setting to be compatible with CMake 2.8.x 2019-06-03 19:36:28 -04:00
Axel Kohlmeyer a981626948
mention restart2data as removed feature as well 2019-06-03 09:01:22 -04:00
Axel Kohlmeyer 5f79a9ef80
mention dummy commands with error messages that have been added instead of removed commands 2019-06-02 21:51:06 -04:00
Axel Kohlmeyer 674e3975a8
add section to the Commands chapter listing and explaining removed packages and styles 2019-06-02 21:47:29 -04:00
Axel Kohlmeyer d0286b3de1
remove mention of USER-CUDA package and fix typo 2019-06-02 20:19:17 -04:00
jrgissing 983f3adbb4 bond/react doc final touches 2019-06-02 12:35:38 -06:00
jrgissing 58a88dff95 bond/react doc correction 2019-06-02 12:10:43 -06:00
jrgissing 0ba38aa072 bond/react doc tweak 2019-06-02 12:05:01 -06:00
jrgissing 2e63280f87 Update fix_bond_react.txt 2019-06-02 11:54:31 -06:00
jrgissing 68eab23cf8 bond/react: doc clarification 2019-06-01 16:24:37 -06:00
Vishnu V. Krishnan 3b7c15a8b2
Merging to stay up-to-date 
Merge remote-tracking branch 'lammps_upstream/master' into log_spacing
 2019-06-01 10:33:27 +05:30
Steven Strong 6175f2dce8
Fix error in E3B documentation 2019-05-31 15:03:04 -05:00
Axel Kohlmeyer dc1e31506e
Merge pull request #1480 from akohlmey/next_version 
Step version string for next release
 2019-05-31 14:40:13 -04:00
Axel Kohlmeyer 68d69955d0
fix off-by-one error 2019-05-31 14:38:12 -04:00
Axel Kohlmeyer 5f657b9184
step version string for next release 2019-05-31 14:37:31 -04:00