8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
c779798f3f
properly disable clang-format processing
2021-08-27 20:34:46 -04:00
511ac49949
reformat, minor cosmetic changes
2021-08-18 05:53:23 -04:00
4876e0cbb6
Changed URLs in the headers to point to the new LAMMPS site.
2021-08-18 17:37:00 +10:00
2e59b5c4de
Fixed whitespace errors and removed some extraneous comments.
2021-08-18 15:23:46 +10:00
b385c85440
Refactored PPPMKokkos::setup_triclinic kernel indexing to be more consistent the rest of the codebase.
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This commit "fixes" the temporary solution using Kokkos::MDRange in commit a98b8bee88.
2021-08-18 15:23:46 +10:00
e400e5b6f7
Fixed bug in PPPMKokkos::setup_triclinic for MPI calculations.
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This fix should probably be considered a temporary fix - it relies on a
3-dimensional Kokkos range which seems to be disfavoured in the rest of
LAMMPS' codebase.
2021-08-18 15:23:46 +10:00
cfd9cf625d
Initial draft of Kokkos acclerated PPPM routines for triclinic cells.
2021-08-18 15:23:46 +10:00
1dc25b0e10
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -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
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
91252176af
Cleanup
2021-01-07 21:49:25 -07:00
7abab6dd0f
Fix bug in Kokkos PPPM per-atom introduced by 985fc86aa3
2021-01-07 21:36:59 -07:00
dec574babf
Flip sign in pppm_kokkos
2021-01-07 09:52:40 -07:00
21bffd5258
Fix compile error
2021-01-07 08:48:41 -07:00
21f1fae60e
FFT changes for KOKKOS
2020-12-16 15:05:38 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
7bf177a1c7
Fast forward porting work to master
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Change-Id: Ieb428e4a001efadf880dbe2c64c2a685cebdd4ae
2020-09-17 10:45:04 -05:00
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
f67bd8eb5d
more KOKKOS, USER-OMP, and USER-INTEL include file cleanup
2020-09-03 10:54:06 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
398e929400
Merge branch 'master' into gridcomm-tiled
2020-08-20 17:58:35 -04:00
4fde9022a3
remove tabs
2020-08-20 17:54:26 -04:00
5ea7ca94f4
Revert accidental change
2020-08-19 13:54:06 -06:00
cc0d294478
Fix segfault
2020-08-19 13:05:23 -06:00
fcec5c35ea
Remove error check in pppm_kokkos
2020-08-19 08:57:46 -06:00
4d31afce2d
Port changes to PPPMKokkos
2020-08-18 16:06:43 -06:00
40e55af8d7
Port GridComm changes to Kokkos
2020-08-13 14:51:58 -06:00
6778489247
silence a whole bunch more compiler warnings
2020-08-13 16:26:50 -04:00
ed566bf6af
First set of changes for Kokkos HIP
2020-08-04 12:16:26 -05:00
6f8b8c2f71
more application of fmtlib and utils::logmesg()
2020-07-04 08:25:24 -04:00
f8226508f4
Allow Kokkos remap to turn off Cuda-aware MPI
2020-05-01 12:09:32 -06:00
2dd737e765
Fix UVM compile issues
2020-04-27 14:47:03 -06:00
7a5f73137a
Fix runtime issues with Kokkos vatom
2020-03-26 16:21:06 -06:00
0252d8c210
Fix compile for UVM
2020-03-25 13:58:20 -06:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
4ea9dea19c
More Kokkos FFT refactor
2020-01-30 12:04:57 -07:00
9a27aa4e9e
Merge branch 'master' into fft
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# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
2020-01-22 15:21:08 -05:00
b29ffabe56
move two_charge_force calc to occur at init, not constructor
2020-01-21 14:24:55 -07:00
cd57708e85
Merge branch 'master' into fft
2019-09-12 15:51:02 -04:00
4874fcc32a
Merge branch 'master' into fft
2019-07-29 14:05:46 -06:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
06275b03c0
refactor FFT handling in CMake module for KSPACE.
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This also improves the FFT info output in the PPPM styles
2019-07-17 15:46:39 -04:00
2b5a6d3b7f
clean up (some) includes in KOKKOS package
2019-07-15 18:05:20 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
3c9098d2ee
FFTW3 for Kokkos
2019-06-17 14:42:23 -06:00
80846e3ed5
WIP: add FFTW3 threaded support
2019-06-17 13:52:34 -06:00
