|
|
b16bb27184
|
revert to using the max number of blocks on device for each pass, as the number of blocks (32767 or 65535) already saturates the number of SMs anyway
|
2024-09-10 09:47:07 -05:00 |
|
|
|
c63c88f8b6
|
reduced the max number of blocks for each transpose
|
2024-09-10 08:58:42 -05:00 |
|
|
|
f398add7d5
|
fixed the value of shift being the number of rows processed in each chunk (g2y_m * b2y)
|
2024-09-10 00:36:13 -05:00 |
|
|
|
23bdc5ddc2
|
Allowed number of blocks greater than 65,535 for k_transpose
|
2024-09-10 00:18:50 -05:00 |
|
|
|
b09e88a179
|
Merge pull request #4314 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2024-09-06 16:24:31 -04:00 |
|
|
|
8fcdb5c271
|
silence compiler warnings
|
2024-09-06 14:58:42 -04:00 |
|
|
|
42a7294bc1
|
silence compiler warnings
|
2024-09-06 14:00:27 -04:00 |
|
|
|
d20ce26bd8
|
Merge pull request #4313 from cjknight/aurora_updates
Intel GPU updates: kspace & cmake
|
2024-09-06 13:51:43 -04:00 |
|
|
|
78342e5b6f
|
fix typo
|
2024-09-06 12:28:46 -04:00 |
|
|
|
842896040d
|
Merge branch 'develop' into aurora_updates, resolve merge conflicts
|
2024-09-06 11:20:29 -04:00 |
|
|
|
0c788f831e
|
Merge pull request #4294 from rbberger/add_kspace_nvpl_support
Add Kspace NVPL FFT support
|
2024-09-06 11:04:51 -04:00 |
|
|
|
f179f2a80d
|
update a few reference data files for current LAMMPS
|
2024-09-06 07:32:19 -04:00 |
|
|
|
513fc95f81
|
update msi2lmp manpage
|
2024-09-06 07:30:50 -04:00 |
|
|
|
93de00f649
|
move kspace style definition after reading the data file to comply with needs of recent LAMMPS versions
|
2024-09-06 07:25:52 -04:00 |
|
|
|
683643c248
|
sort lists of bonds, angles, dihedrals and impropers by atom IDs before comparing
|
2024-09-06 07:25:01 -04:00 |
|
|
|
4554c0367b
|
use memcpy() instead of strncpy() to avoid issues with adding a terminal zero and array boundaries
|
2024-09-06 07:24:07 -04:00 |
|
|
|
3e2f929f31
|
must call Error::all() from all MPI ranks.
|
2024-09-05 23:22:04 -04:00 |
|
|
|
360fdabc19
|
small clarification
|
2024-09-05 23:05:25 -04:00 |
|
|
|
d67e0e6a41
|
consolidate spelling
|
2024-09-05 21:47:35 -04:00 |
|
|
|
03631aab00
|
whitespace and spelling fixes
|
2024-09-05 21:46:32 -04:00 |
|
|
|
5881a60f50
|
Revert change to fix shake that is no longer needed
|
2024-09-05 14:42:51 -06:00 |
|
|
|
04ff7b4736
|
add missing import
|
2024-09-05 04:18:23 -04:00 |
|
|
|
79dc5ee130
|
Merge branch 'python-lint' into collected-small-changes
|
2024-09-05 04:04:52 -04:00 |
|
|
|
274f86b142
|
Merge branch 'develop' into python-lint
|
2024-09-05 04:03:06 -04:00 |
|
|
|
e3ced6d26f
|
docs
|
2024-09-04 23:44:44 -05:00 |
|
|
|
29cd430da6
|
no longer need the warnings module since the deprecated functions were removed
|
2024-09-04 23:09:10 -04:00 |
|
|
|
18514f404f
|
docs: mentiond build options for NVPL FFT
|
2024-09-04 12:00:31 -06:00 |
|
|
|
37e6f3ef21
|
kspace: add NVPL FFT support
|
2024-09-04 12:00:31 -06:00 |
|
|
|
9e8a1f4734
|
Remove comment
|
2024-09-04 11:15:59 -06:00 |
|
|
|
26af8878c9
|
More general fix
|
2024-09-04 11:13:35 -06:00 |
|
|
|
7a1dd6e82e
|
Merge branch 'develop' of github.com:lammps/lammps into aurora_updates
|
2024-09-04 11:08:12 -06:00 |
|
|
|
7d93460717
|
add commented example for implementing a command style
|
2024-09-04 08:23:29 -04:00 |
|
|
|
311cac0348
|
Add document describing how to implement a new command style
|
2024-09-04 05:47:59 -04:00 |
|
|
|
ec98481d01
|
move check for libcurl to EXTRA-COMMAND.cmake package CMake module
|
2024-09-04 04:22:49 -04:00 |
|
|
|
597c53756e
|
update plumed library to version 2.9.2
|
2024-09-03 22:33:39 -04:00 |
|
|
|
e240619b94
|
update pace plugin loader to include the two additional styles added
|
2024-09-03 22:30:32 -04:00 |
|
|
|
4aefb894bb
|
remove comments
|
2024-09-03 15:56:16 -05:00 |
|
|
|
9243959ca4
|
Merge pull request #4304 from akohlmey/collected-small-changes
Add lammps_extract_atom_size() call to library interface and equivalent to python and fortran modules
|
2024-09-03 16:43:37 -04:00 |
|
|
|
42b6c0f62c
|
enable cmake support
|
2024-09-03 20:10:29 +00:00 |
|
|
|
2f7a7d1edb
|
forgot shake header
|
2024-09-03 20:07:53 +00:00 |
|
|
|
731847b4dc
|
report proper style name in error messages
|
2024-09-02 21:21:14 -04:00 |
|
|
|
7c80b00f23
|
small corrections in the DIFFRACTION package, mostly cosmetic
|
2024-09-02 06:26:27 -04:00 |
|
|
|
1b5413189d
|
Add more details to documentation of GitHub CLI "gh"
|
2024-09-01 08:15:58 -04:00 |
|
|
|
a143e0a183
|
small corrections
|
2024-09-01 08:15:26 -04:00 |
|
|
|
f6f7122041
|
Merge branch 'doc-modified' into collected-small-changes
|
2024-09-01 08:09:45 -04:00 |
|
|
|
93d11c376d
|
Fix small typo and errors, unifiy example inputs
|
2024-09-01 15:48:34 +08:00 |
|
|
|
2e58e4c428
|
Simplify some more. don't install undetected MPI.
|
2024-08-31 15:57:34 -04:00 |
|
|
|
debda72170
|
print ccache statistics after compilation again
|
2024-08-31 15:51:52 -04:00 |
|
|
|
8023074650
|
build release version
|
2024-08-31 15:30:40 -04:00 |
|
|
|
0b7ba6f8c1
|
let ninja decide how many processes to launch
|
2024-08-31 15:23:55 -04:00 |
|
