22a1cf935e
enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
2023-03-25 06:48:59 -04:00
37f22c8627
Misc Improvements to GPU Package
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- Optimizations for molecular systems
- Improved kernel performance and greater CPU overlap
- Reduced GPU to CPU communications for discrete devices
- Switch classic Intel makefiles to use LLVM-based compilers
- Prefetch optimizations supported for OpenCL
- Optimized data repack for quaternions
2023-03-05 21:03:12 -08:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
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
903a73d2c7
Update accelerator pair eam fs
2020-05-28 14:26:42 -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
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
