f43fec417d
Updated collective flag keyword in KOKKOS PPPM to use setting from input file
2024-04-22 10:23:14 -04:00
c1024c811f
Fix name issue
2024-02-06 14:05:04 -07:00
5adbc09b71
Move warning to avoid multiple instances
2024-02-06 12:33:01 -07:00
4b0c1f2605
Merge branch 'develop' of github.com:lammps/lammps into issue3775_fft_kokkos
2024-02-06 12:09:55 -07:00
ad855ad7ea
remove unused constants
2024-02-05 20:26:23 -05:00
23ed9a0980
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-31 12:39:02 -05:00
9d68b0ecc5
Merge branch 'develop' into issue3775_fft_kokkos
2024-01-25 09:03:52 -05:00
a6261d75b9
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
1f863cd4a3
simplify since constexpr should conver to FFT_SCALAR at compile time
2024-01-21 15:59:09 -05:00
12422ff510
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
02d2509e68
Merge branch 'develop' into bigint_dof_computation
2024-01-12 15:25:09 -05:00
4d74c62325
silence some more warnings
2024-01-10 20:17:17 -05:00
768163865e
avoid 32-bit integer overflow for PPPM grid
2024-01-10 19:54:29 -05:00
6d1d515f3a
Fix compile issue
2023-12-13 15:32:32 -07:00
68c53886b8
Revert some name changes
2023-12-13 15:09:02 -07:00
e80c3d3215
Revert FFT_AT name change
2023-12-12 12:20:24 -07:00
48ef968dd2
Decoupled all variable typenames from the non-kokkos FFT
2023-12-06 12:01:06 -05:00
fc897512a0
Initial conversion of all FFT_ settings in the KOKKOS subdirectory to FFT_KOKKOS_
2023-12-06 11:13:34 -05:00
3b37c92b87
consistently print error when box has changed to triclinic without redefining kspace style
2023-06-14 10:06:01 -04:00
28acbdb4fc
Also rename function to prevent future bugs
2023-03-27 16:53:23 -06:00
165b40b22a
Remove duplicated code in Kokkos PPPM
2023-03-27 16:29:17 -06:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
3e9bb99daa
Merge branch 'develop' into collected-small-changes to resolve merge conflicts
2022-12-19 12:42:09 -05:00
b6c7d24b6d
do not accept kspace style accuracy values > 1.0, improve error message
2022-12-17 21:35:44 -05:00
4f944cfe0a
Revert accidental change
2022-12-16 16:36:02 -07:00
d9e9062854
Initialize pointers
2022-12-16 16:03:44 -07:00
b734ddc9d4
Port grid3d changes to Kokkos
2022-12-16 12:04:49 -07:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
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
ffdfae4784
Port grid3d changes to Kokkos
2022-10-12 11:28:22 -06:00
a0d859933c
Update from master
2022-10-12 09:49:55 -06:00
01c022f83d
Fix variable definition
2022-10-11 10:10:27 -06:00
877f4e7e29
Fix issue with KSpace slab correction energy with non-neutral systems
2022-10-11 09:43:18 -06:00
58800b5191
enable relancing to work with distributed grids
2022-08-11 13:28:50 -06:00
68673633f0
silence compiler warnings about unused variables
2022-03-18 18:09:24 -04:00
3ba85bc68d
replace VLA with explicit new/delete
2022-02-03 15:23:09 -05:00
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.
...
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.
...
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
