5b42d5f302
Fix compile issue
2021-08-30 15:21:24 -06:00
0e639a2c5b
Add missing Kokkos sync to host
2021-08-30 14:52:26 -06:00
00c3c5cf06
Port changes from #2903 to Kokkos
2021-08-30 12:43:07 -06:00
5d03028028
Merge branch 'master' into kk_bugfixes
2021-08-29 22:07:40 -04:00
c779798f3f
properly disable clang-format processing
2021-08-27 20:34:46 -04:00
a58e4fc876
whitespace
2021-08-27 14:59:26 -04:00
89b4cc9498
Remove comment
2021-08-27 11:03:54 -04:00
1970ede534
Add user-settable threshold for extra parallelism
2021-08-27 10:22:10 -04:00
a686ce33c6
Added less-parallelism-higher-perf paths to recursive polynomial routines. Fixed qSNAP memory coalescing issue. Various modularity improvements.
2021-08-26 22:55:07 -04:00
f63d0202be
Rely on auto_sync in verlet setup
2021-08-26 14:54:48 -06:00
ddbb8f1aa6
Remove unnecessary data tranfer in fix_nve_sphere_kokkos
2021-08-26 13:36:32 -06:00
49b0623d6b
Fix issue with Kokkos granular and pair/only on
2021-08-26 13:26:46 -06:00
be98d0bbd9
Fix memory issue in fix_nvt_sllod_kokkos
2021-08-26 09:36:16 -06:00
c1ca58ba82
Merge branch 'master' of github.com:lammps/lammps into kk_bugfixes
2021-08-26 08:21:39 -06:00
7e5782a81b
Fix deallocation issue in pair_lj_charmm_coul_charmm_kokkos
2021-08-26 08:21:16 -06:00
5ba6fee94e
Merge branch 'master' into SLLOD-Kokkos
...
# Conflicts:
# src/KOKKOS/compute_temp_kokkos.h
2021-08-24 21:48:03 -04:00
0bb26ff296
make fix qeq/reaxff/kk consistent with REAXFF package version
2021-08-24 12:13:06 -04:00
3dc142c0b0
Added fix_nvt_sllod_kokkos and compute_temp_deform_kokkos to Install.sh
2021-08-24 16:23:05 +10:00
72679f6127
Merge branch 'master' into collected-small-changes
2021-08-23 21:44:21 -04:00
7b3755bcf4
remove redundant '// clang-format off' marker
2021-08-23 21:17:04 -04:00
1bd6e56369
simplify code using utils::strdup()
2021-08-23 21:06:56 -04:00
9a19a814e4
apply clang-format to packages
2021-08-23 21:06:33 -04:00
686f41731f
disable applying clang-format to all "style" classes in the KOKKOS package (for now)
2021-08-23 20:55:41 -04:00
6b6e63f77f
avoid redundant defines
2021-08-23 18:36:07 -04:00
d640cd6838
Merge pull request #2890 from stanmoore1/kk_deform
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Fix bug with v remap option in Kokkos fix deform
2021-08-23 16:41:23 -04:00
7c61e96f0b
Fix bug with v remap option in Kokkos fix deform
2021-08-20 16:08:06 -06:00
1a81a94dfb
fix up whitespace issues (remove tabs, trailing whitespace)
2021-08-20 15:00:19 -04:00
e08c4abb4b
whitespace fixes
2021-08-18 13:06:00 -04:00
c6819e30cf
simplify
2021-08-18 12:58:39 -04:00
511ac49949
reformat, minor cosmetic changes
2021-08-18 05:53:23 -04:00
4876e0cbb6
Changed URLs in the headers to point to the new LAMMPS site.
2021-08-18 17:37:00 +10:00
2e59b5c4de
Fixed whitespace errors and removed some extraneous comments.
2021-08-18 15:23:46 +10:00
b385c85440
Refactored PPPMKokkos::setup_triclinic kernel indexing to be more consistent the rest of the codebase.
...
This commit "fixes" the temporary solution using Kokkos::MDRange in commit a98b8bee88.
2021-08-18 15:23:46 +10:00
d7f9f9fead
Updated documentation to include Kokkos accelerated NEMD styles.
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Also tidied up header files and attribution to fit LAMMPS coding style.
2021-08-18 15:23:46 +10:00
8ae9d51466
Fixed memory issues in ComputeTempDeformKokkos.
2021-08-18 15:23:46 +10:00
8945d81be3
Added Kokkos accelerated SLLOD thermostat (nvt/sllod/kk).
2021-08-18 15:23:46 +10:00
e7ba4179a7
Added Kokkos-enabled version of compute temp/deform.
2021-08-18 15:23:46 +10:00
e400e5b6f7
Fixed bug in PPPMKokkos::setup_triclinic for MPI calculations.
...
This fix should probably be considered a temporary fix - it relies on a
3-dimensional Kokkos range which seems to be disfavoured in the rest of
LAMMPS' codebase.
2021-08-18 15:23:46 +10:00
cfd9cf625d
Initial draft of Kokkos acclerated PPPM routines for triclinic cells.
2021-08-18 15:23:46 +10:00
e5a194d8d4
sync Kokkos changes with current master
2021-08-17 14:12:47 -06:00
26c681cf73
update for changes in base class
2021-08-09 16:28:19 -04:00
29bf3acd9e
apply changes to modify class
2021-08-06 18:34:32 -04:00
ca2abd22be
remove unused file
2021-07-29 17:08:16 -04:00
a80829bd79
avoid compilation error
2021-07-29 16:14:52 -04:00
33905fd689
fix one more KOKKOS package installation dependency
2021-07-29 16:07:14 -04:00
ed34856961
Merge pull request #2854 from akohlmey/final-fixes-for-patch-release
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Final fixes for the patch release
2021-07-27 20:31:52 -04:00
bb5da016d4
add dependencies for KOKKOS style to the conventional build
2021-07-27 18:21:45 -04:00
416048e939
Fix compile error
2021-07-27 15:57:06 -06:00
f20479f10e
Fix typo
2021-07-27 15:47:42 -06:00
dbe14d9ee7
Add missing method to Kokkos verlet
2021-07-27 11:22:20 -06:00
