|
|
b54cdc48e2
|
whitespace
|
2023-01-30 12:34:29 -07:00 |
|
|
|
a74e57cfc1
|
Revert 69e7dd9
|
2023-01-30 12:31:27 -07:00 |
|
|
|
a92a3ec50b
|
Try again to fix memory leak
|
2023-01-30 12:27:54 -07:00 |
|
|
|
2e52afbd86
|
consistently skip over computing interactions with atoms set to NULL in hybrid styles
|
2023-01-27 22:12:33 -05:00 |
|
|
|
66e3d8c564
|
recover failing unit tests
|
2023-01-27 21:48:31 -05:00 |
|
|
|
373b578dc0
|
this is already checked for in Input class due to setting one_coeff = 1
|
2023-01-27 21:39:26 -05:00 |
|
|
|
7e6333fdd1
|
remove dead code
|
2023-01-27 20:48:32 -05:00 |
|
|
|
03c8b0ff89
|
use correct type for memset byte and avoid potential memory leaks
|
2023-01-27 20:42:37 -05:00 |
|
|
|
e0f090aa9e
|
Fix invalid memory read, from @akohlmey
|
2023-01-27 14:43:16 -07:00 |
|
|
|
0677c1c3f5
|
Fix logic for neigh/trim yes and multiple runs
|
2023-01-27 14:29:00 -07:00 |
|
|
|
69e7dd9fd6
|
Change default for pair_modify neigh/trim
|
2023-01-27 14:28:40 -07:00 |
|
|
|
a31af4f46e
|
Fix compile for OPENMP, remove unused var
|
2023-01-27 12:28:21 -07:00 |
|
|
|
b954c3ef86
|
Fix memory leak in pair_lj_cut_kokkos
|
2023-01-27 11:29:02 -07:00 |
|
|
|
db22961d49
|
Fix memory leak in Kokkos ReaxFF
|
2023-01-27 11:28:41 -07:00 |
|
|
|
b6f98244dc
|
Fix out of bounds access in pair_vashishta_kokkos with skip list
|
2023-01-27 11:28:17 -07:00 |
|
|
|
866cf8ae60
|
Merge branch 'develop' of https://github.com/lammps/lammps into msmeam-adr
|
2023-01-26 15:10:30 -07:00 |
|
|
|
3e334fe10c
|
Remove 'this->' in device code
|
2023-01-26 15:03:20 -07:00 |
|
|
|
1ded632010
|
Add new files to Kokkos Install.sh
|
2023-01-26 15:02:52 -07:00 |
|
|
|
b48d483fd6
|
Merge branch 'develop' into msmeam-adr
# Conflicts:
# src/MEAM/pair_meam.cpp
|
2023-01-26 15:46:34 -05:00 |
|
|
|
4d27b5480d
|
Merge pull request #3612 from yotamfe/develop
Fix PIMD: bugfix in spring energy, and adding virial estimator
|
2023-01-26 15:42:28 -05:00 |
|
|
|
b7f2c3feda
|
convert "ms" pair style flag for MEAM into meam/ms pair style
|
2023-01-26 15:23:31 -05:00 |
|
|
|
30f459da92
|
Merge pull request #3606 from bathmatt/kokkos-mliap-unified
Add MLIAP-KOKKOS version of the Unified model/descriptor
|
2023-01-26 13:57:42 -05:00 |
|
|
|
3713185b37
|
must use fmt::format() for universe errors.
|
2023-01-26 12:05:51 -05:00 |
|
|
|
210ec9d164
|
reformat
|
2023-01-26 11:59:20 -05:00 |
|
|
|
b905f6a239
|
Merge branch 'develop' into yotamfe/develop
|
2023-01-26 11:47:32 -05:00 |
|
|
|
49b639acd0
|
Changed author
|
2023-01-26 17:01:15 +01:00 |
|
|
|
469c4e8c7a
|
Whitespace
|
2023-01-26 08:57:33 -07:00 |
|
|
|
094be08e64
|
bugfix in testing of fix_pimd input variables. fmass should be between 0 and np, not 1. check for sp mistakenly was testing fmass again.
|
2023-01-26 10:04:25 +02:00 |
|
|
|
f7725242fa
|
Merge pull request #3615 from stanmoore1/kk_small_fixes
Small bugfixes for Kokkos
|
2023-01-25 18:18:47 -05:00 |
|
|
|
d88a4a768d
|
Style changes
|
2023-01-25 14:52:02 -07:00 |
|
|
|
2fdf0ae3b3
|
Add this
|
2023-01-25 14:11:49 -07:00 |
|
|
|
16225acd05
|
Use group for Kokkos nvt temp compute
|
2023-01-25 14:01:21 -07:00 |
|
|
|
34a5123e29
|
Kokkos fix out-of-bounds access
|
2023-01-25 13:56:52 -07:00 |
|
|
|
91ef7c22fa
|
reindent
|
2023-01-25 15:29:13 -05:00 |
|
|
|
16354d0262
|
fix out-of-bounds access
|
2023-01-25 15:28:22 -05:00 |
|
|
|
171b182d42
|
Small tweaks
|
2023-01-25 11:51:35 -07:00 |
|
|
|
e048aed1b4
|
Small bugfixes for Kokkos
|
2023-01-25 11:28:16 -07:00 |
|
|
|
83f6b6aa40
|
Merge pull request #3603 from jrgissing/reaxff-species-delete-rate
reaxff/species delete rate limit
|
2023-01-25 13:25:34 -05:00 |
|
|
|
67a0c4e1a2
|
Merge pull request #3599 from lammps/amoeba-gpu
Adding support for the AMOEBA and HIPPO pair styles to the GPU package
|
2023-01-25 13:11:39 -05:00 |
|
|
|
c6ff688c18
|
Merge branch 'lammps:develop' into develop
|
2023-01-25 16:00:10 +02:00 |
|
|
|
0204f942d2
|
support for reporting the virial estimator for the kinetic energy of the quantum system in PIMD. Based on f6f8aa346b
|
2023-01-25 15:15:58 +02:00 |
|
|
|
fcea881d3e
|
programming style
|
2023-01-25 06:16:48 -05:00 |
|
|
|
c87b4c5887
|
must initialize msmeamflag
|
2023-01-25 06:16:36 -05:00 |
|
|
|
93b96f7cbf
|
Merge branch 'develop' into reaxff-species-delete-rate
|
2023-01-25 05:31:04 -05:00 |
|
|
|
722e583b59
|
use available introspection API to get accumulator data type. update name of flag.
|
2023-01-25 05:22:49 -05:00 |
|
|
|
e068b14969
|
make consistent and simplify
|
2023-01-25 02:56:05 -05:00 |
|
|
|
c29012e85d
|
fix segfault from accessing float array as double. use introspection to detect
|
2023-01-25 02:35:10 -05:00 |
|
|
|
b206b4d1f6
|
Fixed bugs with hippo/gpu for single- and mixed- precisions
|
2023-01-24 23:55:30 -06:00 |
|
|
|
862c7180bb
|
Enclose create/destroy in msmeam conditional
|
2023-01-24 21:11:33 -07:00 |
|
|
|
8786819993
|
use FFT_SCALAR more consistently to perhaps support single precision FFT some time
also, use "override" instead of virtual and add a forgotten virtual
|
2023-01-24 22:32:40 -05:00 |
|
