|
|
353b3a2bb3
|
reformat for increased readability
|
2021-09-16 07:25:04 -04:00 |
|
|
|
272badfa7f
|
small tweaks
|
2021-09-15 20:14:06 -04:00 |
|
|
|
7196a295a6
|
small tweaks from static code analysis
|
2021-09-15 19:50:52 -04:00 |
|
|
|
70b09a809d
|
Bugfix from Trung for crashes in pppm/gpu without local atoms
|
2021-09-15 17:23:12 -04:00 |
|
|
|
08eb3345af
|
silence some compiler warnings
|
2021-08-31 15:11:46 -04:00 |
|
|
|
25a6c59cea
|
Merge pull request #2900 from stanmoore1/kk_bugfixes
Fix issues in KOKKOS package
|
2021-08-30 15:28:41 -04:00 |
|
|
|
2de482f825
|
Merge pull request #2911 from akohlmey/fix-gpu-package-issues
Fix minor GPU package issues for the stable release
|
2021-08-30 13:45:23 -04:00 |
|
|
|
5d03028028
|
Merge branch 'master' into kk_bugfixes
|
2021-08-29 22:07:40 -04:00 |
|
|
|
39d8b239ff
|
don't report bogus timings
|
2021-08-29 17:56:47 -04:00 |
|
|
|
89556f0bcb
|
Override any OpenCL fast math JIT settings for born/coul/wolf{/cs}/gpu to resolve numerical deviations seen with some OpenCL implementations.
|
2021-08-28 17:01:58 -07:00 |
|
|
|
bbb3f35aa3
|
"int64_t" is defined in stdint.h; must use "long" in OpenCL kernels instead
|
2021-08-26 22:46:08 -04:00 |
|
|
|
0e8facdcbb
|
Makefile.kokkos: fix (standard_in) 1: syntax error (kokkos PR4173)
|
2021-08-26 08:58:58 -06:00 |
|
|
|
49a81d6fba
|
silence compiler warnings
|
2021-08-26 06:30:16 -04:00 |
|
|
|
c7357d5731
|
Merge remote-tracking branch 'github/master' into collected-small-changes
|
2021-08-26 05:30:50 -04:00 |
|
|
|
e3af1544f1
|
Merge pull request #2804 from Vsevak/tip4p_fix_types
Fix atom types handling in the tip4p/gpu kernels
|
2021-08-26 01:08:19 -04:00 |
|
|
|
9dd1dcab30
|
remove call to non-portable FDATE() function (a GNU Fortran extension)
|
2021-08-25 23:56:20 -04:00 |
|
|
|
61855c5058
|
apply whitespace checking/fixing also to free-format Fortran files
|
2021-08-25 23:46:48 -04:00 |
|
|
|
45e599cb33
|
modernize Fortran
|
2021-08-25 23:42:07 -04:00 |
|
|
|
3a3f32d3a8
|
Merge branch 'master' into tip4p_fix_types
|
2021-08-23 16:43:55 +03:00 |
|
|
|
92b5b159e5
|
replace tabs and remove trailing whitespace in lib folder with updated script
|
2021-08-22 20:45:24 -04:00 |
|
|
|
0123f9290f
|
update Eigen3 to support the latest stable release 3.3.9
|
2021-08-06 18:59:56 -04:00 |
|
|
|
eb52f7c290
|
Update Colvars to version 2021-08-06 (silence Coverity Scan warnings)
Also include PDF copy of the manual forgotten in previous PR.
|
2021-08-06 10:32:37 -04:00 |
|
|
|
2a9be42758
|
Update Colvars to version 2021-08-03
|
2021-08-03 18:03:18 -04:00 |
|
|
|
f39c5178d8
|
update plumed to version 2.7.2 and drop workaround for 2.7.1
|
2021-07-27 09:56:52 -04:00 |
|
|
|
94ce07b2de
|
Merge branch 'lammps:master' into tip4p_fix_types
|
2021-07-21 14:09:39 +03:00 |
|
|
|
88c8d1a3c6
|
rename "minimal" preset to "basic"
|
2021-06-30 20:39:17 -04:00 |
|
|
|
878795e64a
|
bulk rename of remaining USER- packages
|
2021-06-29 20:12:59 -04:00 |
|
|
|
c085e55695
|
rename USER-SMD package to MACHDYN
|
2021-06-29 17:19:39 -04:00 |
|
|
|
c582d5b5ce
|
update path to examples in README files
|
2021-06-29 15:58:08 -04:00 |
|
|
|
d52cd88492
|
rename USER-QUIP to ML-QUIP
|
2021-06-29 15:55:41 -04:00 |
|
|
|
fd24820603
|
rename USER-PACE to ML-PACE
|
2021-06-29 15:45:50 -04:00 |
|
|
|
031e537d3f
|
rename USER-HDNNP to ML-HDNNP
|
2021-06-29 15:38:45 -04:00 |
|
|
|
d982d153f8
|
Fix conditions for correct results on other types
|
2021-06-18 18:26:53 +03:00 |
|
|
|
8fef6a10dd
|
Fix atom types handling in the tip4p/gpu kernels
|
2021-06-18 00:52:23 +03:00 |
|
|
|
8ea9179a00
|
Correct device pointer datatype in HIP UCL_Const
|
2021-06-02 15:46:57 -04:00 |
|
|
|
62423b0c75
|
Disable new GPU neighbor for HIP
|
2021-06-02 15:45:06 -04:00 |
|
|
|
b4e5298bf8
|
Merge pull request #2783 from stanmoore1/kk_update_3.4.1
Update Kokkos library in LAMMPS to v3.4.1
|
2021-05-27 15:10:34 -04:00 |
|
|
|
76a472d8b8
|
Merge pull request #2640 from ndtrung81/eam-gpu
Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu…
|
2021-05-27 12:11:13 -04:00 |
|
|
|
7d2f252568
|
Update Kokkos library in LAMMPS to v3.4.1
|
2021-05-27 08:45:16 -06:00 |
|
|
|
9e1db61b41
|
Merge branch 'master' into pair-style-nnp
|
2021-05-25 16:44:55 -04:00 |
|
|
|
fdfa761f45
|
update mesont fortran library sources
|
2021-05-24 15:53:44 -04:00 |
|
|
|
63ecb77303
|
fix some more URLs
|
2021-05-24 15:38:27 -04:00 |
|
|
|
7dee0b0633
|
Merge branch 'gpu-updates' into eam-gpu
|
2021-05-24 00:24:04 -04:00 |
|
|
|
0e1fa44b9d
|
fix compilation error on latest intel OpenCL compiler due to missing tagint definition
|
2021-05-22 13:16:31 -04:00 |
|
|
|
e01502d349
|
Finished build doc pages
|
2021-05-21 18:18:46 +02:00 |
|
|
|
fe93603d15
|
Merge branch 'eam-gpu' of https://github.com/ndtrung81/lammps into eam-gpu
|
2021-05-19 10:59:47 -05:00 |
|
|
|
8af6e58a7f
|
Fixed a bug with the eam kernel for screening out pairs that are excluded by the pair style (when eam is a sub-style in pair hybrid)
|
2021-05-19 10:56:51 -05:00 |
|
|
|
5dbf9f754e
|
Merge branch 'master' into eam-gpu
|
2021-05-18 14:19:39 -04:00 |
|
|
|
31a55f1f76
|
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
|
2021-05-16 22:54:29 +02:00 |
|
|
|
7c0d632dfb
|
Fix bug in MDI checksums
|
2021-05-13 12:08:58 -04:00 |
|
