5087ae19c8
cross-reference neighbor multi and point out differences and benefits
2022-07-13 03:11:40 -04:00
ad2f7bcc44
Add missing dependency
2022-07-12 13:49:03 -06:00
5986c607d0
Add logic to only select intel/omp trim
2022-07-12 13:37:19 -06:00
d63e450998
Whitespace
2022-07-12 10:44:54 -06:00
be1396dab0
Add trim methods for INTEL
2022-07-12 09:58:00 -06:00
1cc5b8aa95
Add trim methods from OPENMP
2022-07-12 09:14:52 -06:00
d67ab73a89
Revert 56dc342
2022-07-12 09:13:07 -06:00
bc79fc6fa3
Clarify docs
2022-07-12 08:26:39 -06:00
56dc342b5b
Disable trim from OPENMP and INTEL packages
2022-07-12 08:25:20 -06:00
4cb38038c8
fix segfault in pair style hybrid/scaled due to unallocated data
2022-07-12 00:14:53 -04:00
f0d8ced6ff
fix uninitialized variable bug
2022-07-12 00:03:36 -04:00
51ac15bdc7
Fix sorting issue
2022-07-11 17:06:12 -06:00
f795cf0001
typo
2022-07-11 11:22:06 -06:00
66b99008ef
Fix memory issue
2022-07-11 11:18:54 -06:00
6ffde544e1
Change default
2022-07-11 10:23:55 -06:00
1bdaf9c99f
Small tweak to clarify doc page
2022-07-11 10:22:08 -06:00
97824a6d46
Fix logic issue
2022-07-11 09:04:51 -06:00
ba2999dfbb
Whitespace
2022-07-08 10:04:33 -06:00
31d88618c6
Initialize variable
2022-07-08 09:58:42 -06:00
d6426d5e42
Small tweak
2022-07-08 09:50:19 -06:00
de274cddef
Add pair_modify option to allow separate cutoffs for each neigh list with pair hybrid/overlay
2022-07-07 16:48:03 -06:00
7d06ee9aa7
Merge pull request #3298 from jrgissing/reaxff_species_delete_keyword
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Reaxff species 'delete' keyword
2022-07-07 16:37:43 -04:00
6280c81151
Merge pull request #3323 from lammps/long-string-variables
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Optimizations to input class for reading very long lines
2022-07-07 16:35:16 -04:00
78c1e01e13
Merge pull request #3316 from jkelowitt/develop
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Add Stillinger-Weber Three-body loop optional keyword argument
2022-07-07 16:31:52 -04:00
1599afc623
clarify how reaxff/species decides when to reneighbor
2022-07-06 00:45:36 -04:00
b8acd2e31d
Merge pull request #3329 from stanmoore1/kk_update_3.6.1
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Update Kokkos library in LAMMPS to v3.6.1
2022-07-04 10:43:55 -04:00
ea48b031a4
must not run hybrid styles with GPU package that use the same pair style twice
2022-07-02 21:24:25 -04:00
6f3f1dba6e
more documentation tweaks
2022-07-02 19:05:58 -04:00
1f75740de7
add unit test input for hybrid twobody/threebody sw style
2022-07-02 18:32:23 -04:00
67a3a7a6c1
add unit test for twobody off and implement and test single() function
2022-07-02 18:02:15 -04:00
2fa5f7c97e
use a half neighbor list for skip_threebody case for further speedup
2022-07-02 17:39:01 -04:00
f38a417a32
restore user facing keyword back to "threebody" defaulting to "on"
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also some minor updates:
- streamline description in the documentation, add links/references
- print message when disabling threebody terms
- improve error messages, simplify argument processing
2022-07-02 17:08:22 -04:00
f826d175f0
Merge branch 'develop' into jkelowitt/develop
2022-07-02 12:13:57 -04:00
d7919f3a4e
Merge pull request #3330 from lammps/extract-atom-sp
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Add per-atom sp array to extract()
2022-07-02 12:04:50 -04:00
b5d5654399
Merge branch 'develop' into long-string-variables
2022-07-02 11:30:16 -04:00
39b01a901f
print warning when using I/O redirection with parallel runs
2022-07-02 11:30:09 -04:00
8e4b3fd41b
Merge pull request #3328 from stanmoore1/kk_meam_release
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Add Kokkos version of pair MEAM
2022-07-02 03:51:51 -04:00
b81df6a720
silence compiler warnings
2022-07-01 21:26:06 -04:00
ae26b489dd
fix typo
2022-07-01 21:25:57 -04:00
4012897bff
whitespace fixes and clang-format
2022-07-01 21:19:12 -04:00
146b00c395
Merge pull request #3307 from lammps/fix-mdi-aimd-enhance
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MDI package enhancements
2022-07-01 20:48:40 -04:00
f245a4313e
Merge pull request #3327 from akohlmey/collected-small-fixes
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Collected small fixes
2022-07-01 17:21:05 -04:00
cf49042fe6
Update Kokkos version in CMake
2022-07-01 14:13:08 -06:00
2d366ce220
add per-atom sp to extract()
2022-07-01 14:08:46 -06:00
2bfbd6fba1
Update Kokkos library in LAMMPS to v3.6.1
2022-07-01 13:17:50 -06:00
becd876166
small tweaks
2022-07-01 12:28:13 -06:00
27165f82b4
Fix urls and license
2022-07-01 12:09:48 -06:00
23ee2a97fa
Whitespace
2022-07-01 11:24:50 -06:00
ae7215037d
Finish porting pair MEAM to Kokkos
2022-07-01 11:20:51 -06:00
607ed68acd
Merge branch 'develop' of https://github.com/lammps/lammps into kk_meam_release
2022-07-01 11:14:39 -06:00
