914f035475
a few more converted commands and updates for unit tests
2021-09-21 17:23:41 -04:00
6adac6b637
Merge branch 'master' into parse-logical-keyword
2021-09-20 20:41:48 -04:00
100da95e3a
convert yes/no on/off flags in the package command(s)
2021-09-20 16:15:24 -04:00
b73c9280c9
improve error message
2021-09-20 13:58:48 -04:00
f80df9ae41
a few more (final?) IWYU updates
2021-09-19 09:41:23 -04:00
5bbec337e5
provide more comprehensive suggestions for GPU neighbor list errors
2021-09-16 10:23:44 -04:00
90225153d9
make sure err_flag is initialized
2021-09-16 07:33:34 -04:00
353b3a2bb3
reformat for increased readability
2021-09-16 07:25:04 -04:00
664a07a3fe
disallow GPU neighbor list with hybrid pair styles (which has still problems)
2021-08-29 17:57:30 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
42c1e264cb
small cleanup in fix gpu
2021-02-25 10:30:26 -05:00
45c782308c
Fixing issue from recent GPU package update with OMP_NUM_THREADS env being overridden in GPU library.
...
Fixing race condition with OpenMP for GPU styles using torque (missed in regression tests due to the first fix)
Documenting GPU package option for setting the number of threads (consistent with USER-INTEL and USER-OMP).
2021-02-18 21:08:18 -08:00
e7e2d2323b
Feb2021 GPU Package Update - GPU Package Files
2021-02-15 08:20:50 -08:00
959f67962d
allow to revert the pair/only setting
2020-12-17 22:59:12 -05:00
96fa85f61c
alternate implementation of pair/only option (for KOKKOS and GPU)
2020-12-17 22:39:36 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
229203bac0
Supported neighbor list builds for triclinic boxes on the GPU
2020-05-06 08:51:17 -05:00
2d71d9d47b
add citation for GPU accelerated TIP4P style
2020-01-08 16:15:18 -05:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
601746b565
restore lost changes to fix gpu from upstream
2019-05-18 13:09:25 -04:00
c55009a0ac
Enabled neighbor list build on the device with pair_style hybrid and hybrid/overlay
2019-04-16 23:30:25 -05:00
34d4209197
Merge pull request #1331 from akohlmey/collected-small-changes
...
Collected small changes
2019-02-13 16:47:27 +01:00
24ff914e5a
silence compiler warnings about unused parameters in the GPU package
2019-02-13 07:42:24 -05:00
a0699027f7
fix typo
2019-02-01 12:23:06 +01:00
bb36e6e3c8
implement some examples for using the utils::strmatch() function and use it for inexact Force::pair_match()
2019-02-01 12:23:06 +01:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
3e9b41c6b7
Added references to GPU package citations
2017-08-09 10:09:40 -05:00
04e401ae4b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15080 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:20:32 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
ce59e32d1c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-28 20:00:56 +00:00
c85a42ab6d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13905 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 15:11:20 +00:00
711e9ea3a1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12656 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-29 15:48:20 +00:00
39373a22c3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12513 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-18 14:24:18 +00:00
fb2b228ac9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12483 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-11 15:43:36 +00:00
90d0ffba1d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12480 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-10 22:46:53 +00:00
58a11d6bc2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12474 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-10 19:39:31 +00:00
fbad8a44c8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12470 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-10 17:30:53 +00:00
f864979cdd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12463 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-09 22:52:01 +00:00
b57945c40e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12457 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-09 21:15:33 +00:00
b843c808a5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12455 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-09 19:23:31 +00:00
1ce84626f2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11662 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-20 15:00:59 +00:00
89a4708824
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11381 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-29 22:22:56 +00:00
dc585528b2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11334 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-25 23:52:50 +00:00
