acf80f5c89
Merge branch 'master' into doc-intro-updates
2021-08-26 01:03:25 -04:00
a2d77593bb
fix typo
2021-08-25 22:01:42 -04:00
5bf13b2f3c
Declared victory on compute grid and grid/local
2021-08-25 17:50:40 -06:00
9c095e8d76
new AMOEBA package
2021-08-25 16:29:22 -06:00
a0dfae9876
more debugging of restarts
2021-08-25 16:28:40 -06:00
abd4a6cfa3
remove calls to Modify::end_of_step() during the full_energy() functions
...
the fixes atom/swap, gcmc, widom, and charge_regulation would call
Modify::end_of_step() in order to make certain that all energy contributions
to the total energy are properly tallied. However, this is no longer
true and it causes lots of unexpected problems, since fixes like
fix ave/time, fix store/state, fix print and many more are called at
the wrong time during a timestep and possibly multiple times which can
lead to very unexpected and incorrect results. fix atc and fix colvars
are currently the only fixes that signal that they contribute to the
global energy *and* run during Modify::end_of_step(). However, they
do not perform any actions related to the global energy in those calls.
2021-08-25 16:41:25 -04:00
b2b807f9b9
initial version of AMOEBA/HIPPO force field files
2021-08-25 13:53:31 -06:00
ae94a60d4a
more debugging
2021-08-25 12:42:47 -06:00
1c0ac4adb7
correct citation string
2021-08-25 07:57:16 -04:00
ce0f1478cb
correct stress tally to give results consistent with fdotr
2021-08-25 07:42:37 -04:00
3a8faa8966
correct stress tally
2021-08-25 07:42:37 -04:00
b1e40a05bc
disallow newton pair off
2021-08-25 07:42:37 -04:00
d9579c4ecd
Changed the virial computation method for pair/ilp/graphene/hbn and pair/kolmogorov/crespi/full from fk x rkj to fk x rki
2021-08-25 14:55:28 +08:00
a1e0341d8c
detect and update output for OpenMP version 5.1
2021-08-24 23:01:43 -04:00
7ddfa382dc
enable and process pair style table with clang-format
2021-08-24 22:27:11 -04:00
d79c42ac41
improve error messages for incorrect/inconsistent table data
2021-08-24 22:26:59 -04:00
5ba6fee94e
Merge branch 'master' into SLLOD-Kokkos
...
# Conflicts:
# src/KOKKOS/compute_temp_kokkos.h
2021-08-24 21:48:03 -04:00
857d0d255d
change OFFSET to correct value
2021-08-24 17:25:53 -06:00
30fc6e3790
consistency between fix TTM variants
2021-08-24 17:17:54 -06:00
dfc03bd107
avoid 32bit integer overflow on 64-bit storage sizes
2021-08-24 15:49:41 -04:00
588f821ac8
add support for text output and restart output
2021-08-24 13:46:29 -06:00
eaf5e08542
detect invalid use and silence compiler warnings
2021-08-24 14:27:20 -04:00
3d34ee5087
Merge branch 'master' into fix-ttm-grid
2021-08-24 11:34:27 -06:00
0bb26ff296
make fix qeq/reaxff/kk consistent with REAXFF package version
2021-08-24 12:13:06 -04:00
1c7cc42846
fix parallel programming bug in interlayer pair styles
2021-08-24 10:28:57 -04:00
3dc142c0b0
Added fix_nvt_sllod_kokkos and compute_temp_deform_kokkos to Install.sh
2021-08-24 16:23:05 +10:00
49c9f4597f
apply clang-format
2021-08-23 21:46:54 -04:00
72679f6127
Merge branch 'master' into collected-small-changes
2021-08-23 21:44:21 -04:00
43261c3a4f
Merge pull request #2885 from lammps/grid-adjust
...
Grid adjust
2021-08-23 21:39:35 -04:00
7b3755bcf4
remove redundant '// clang-format off' marker
2021-08-23 21:17:04 -04:00
7fe6e95d3a
make clang-format processing verbose to show progress
2021-08-23 21:11:05 -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
8f71979ba1
update formatting in src folder with clang-format
2021-08-23 20:46:09 -04:00
6b6e63f77f
avoid redundant defines
2021-08-23 18:36:07 -04:00
fec77e49bd
add clang-format commands to Makefile
2021-08-23 18:22:12 -04:00
2cfc629388
reformat REAXFF headers with clang-format
2021-08-23 18:21:47 -04:00
86739c46d9
Merge pull request #2889 from jrgissing/property/atom-group-bugfix
...
property/atom group bugfix
2021-08-23 18:20:53 -04:00
4e715da2f3
Merge branch 'grid-adjust' of github.com:lammps/lammps into grid-adjust
2021-08-23 14:57:12 -06:00
0dea376e1a
restart support for TTM fixes
2021-08-23 14:56:33 -06:00
d640cd6838
Merge pull request #2890 from stanmoore1/kk_deform
...
Fix bug with v remap option in Kokkos fix deform
2021-08-23 16:41:23 -04:00
0f8b331d8f
enable check/fix scripts in traditional makefile
2021-08-22 22:47:55 -04:00
f473ca498b
Created in.grid.local, fixed some problems in src
2021-08-22 19:24:23 -06:00
607e75f984
remove tabs
2021-08-22 19:42:55 -04:00
347e5a5978
Created local grid that is used to populate global grid
2021-08-22 16:03:50 -06:00
9b4317335a
reorder includes
2021-08-22 11:28:04 -04:00
403ee3a85f
apply clang-format
2021-08-22 11:13:34 -04:00
ce71e45db0
plug memory leak
2021-08-22 11:11:32 -04:00
384330aff2
update/correct extract function
2021-08-21 20:31:02 -04:00
