2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
d4ea5ca49e
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
d6f7570d57
avoid redundant use of boolean literals
2022-04-10 20:47:31 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
1aa8b64283
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
4c0192cae1
rename forward communication functions for pair, fix, compute, and dump
2022-02-21 21:15:10 -05:00
a06c4767a0
Merge branch 'upstream' into gpu-newton-pair-on
2021-11-20 08:30:39 -06:00
766f975b74
Removed the newton checks in the gpu pair styles; reverted to mixed precision in Makefile.cuda
2021-11-13 07:00:12 -06:00
cb2de211b2
small corrections
2021-09-17 22:52:13 -04:00
a71b77c06e
simplify. use utils::strdup() more.
2021-09-17 22:51:59 -04:00
0904ffa813
Enabled newton pair on for gpu pair styles
2021-08-06 01:11:31 -05:00
76a472d8b8
Merge pull request #2640 from ndtrung81/eam-gpu
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Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu…
2021-05-27 12:11:13 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7dee0b0633
Merge branch 'gpu-updates' into eam-gpu
2021-05-24 00:24:04 -04:00
7a17780a82
consistently check for newton pair off and align error message rest of LAMMPS
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also add checks for required charge property for pair styles with coulomb
2021-05-22 13:17:58 -04:00
5dbf9f754e
Merge branch 'master' into eam-gpu
2021-05-18 14:19:39 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
4738337e47
update/trim list of include files according to the IWYU principle
2021-04-24 13:22:39 -04:00
7662cfe28d
Merge /home/ndtrung/Codes/lammps-git into eam-gpu
2021-03-29 13:33:31 -05:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
d5c3e1786a
Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu pair style eam is used for only a subset of the pair types. eam being the first substyle works correctly, but otherwise will give incorrect forces
2021-03-02 13:05:37 -06:00
e7e2d2323b
Feb2021 GPU Package Update - GPU Package Files
2021-02-15 08:20:50 -08:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
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to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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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
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
7e16a17f31
use consistently the name of the (unaccelerated) pair style in the potential file reader error messages
2020-07-02 23:23:25 -04:00
c989db60a7
refactor EAM family of potentials to convert the potential data and leave compute functions alone
2020-06-25 15:48:46 -04:00
2203e1e9e5
Change next_dvector(n, buf) to next_dvector(buf, n)
2020-06-05 16:40:14 -04:00
cd08dc8425
Simplify by using next_values() helper
2020-06-05 11:57:12 -04:00
40cf106b8f
Fix segfault when running with MPI
2020-05-29 19:57:47 -04:00
e4d6970ac1
Fix whitespace
2020-05-29 16:32:17 -04:00
2b9ab58971
Update accelerator pair eam alloy
2020-05-28 14:37:27 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
229203bac0
Supported neighbor list builds for triclinic boxes on the GPU
2020-05-06 08:51:17 -05:00
dd60bddc33
reset embedding step counter when init_style() is called
2020-01-16 17:14:23 -05:00
f073a64549
add suffix_flag settings to GPU package styles
2020-01-10 15:29:53 -05:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
eaf2ca9c84
Merge pull request #1272 from lammps/utility-functions
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Add library of utility functions to make LAMMPS code simpler and more consistent.
This is the first part of multiple pull requests that will add some more of these functions and will apply them to more of LAMMPS.
2019-02-13 16:30:46 +01:00
e00757e108
support utils:sfgets()
2019-02-04 14:23:29 -05:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
da51a8a0bb
Add missing header files to GPU package
2017-12-01 12:13:14 -07:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
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
