ad855ad7ea
remove unused constants
2024-02-05 20:26:23 -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
01973ddf23
Merge branch 'develop' into alphataubio-charmmfsw-kk
2024-01-18 16:37:27 -05:00
62cf534de0
whitespace
2024-01-10 20:07:01 -05:00
768163865e
avoid 32-bit integer overflow for PPPM grid
2024-01-10 19:54:29 -05:00
4bc77bc4ab
Fix potential integer overflow in PPPM
2024-01-10 16:23:58 -07:00
cc3eb56c13
Fix FIXME
2024-01-05 13:12:35 -07:00
ec84580d41
fix whitespace styling
2024-01-05 05:11:33 -05:00
c065d4bac6
// FIXME: destructor from this class resets
...
//
// force->qqr2e = force->qqr2e_lammps_real
//
// at end of timestep 0 causing ~E-6 errors for steps 1,2,...
// everywhere in pair_lj_charmmfsw_coul_long_kokkos when
// running kokkos with openmp (and probably with GPUs also).
//
// WORKAROUND: for now until guidance from lammps devs is to
// comment out this line here (commit to be reversed later).
//force->qqr2e = force->qqr2e_lammps_real;
2024-01-04 00:50:06 -05:00
3c331321b3
update the naming convention
2023-12-01 15:12:23 -05:00
a6e629f4e4
update variable names
2023-12-01 15:12:23 -05:00
5bbdfe5b4f
enabled the use of heffte for the cpu backend
2023-12-01 15:12:23 -05:00
020ef70300
avoid double free on B array
2023-10-24 23:18:24 -04:00
e52eb81839
make use of std::swap()
2023-09-18 16:51:19 -04:00
e230220c13
remove dead code
2023-09-12 02:44:58 -04:00
d0f0bdd695
remove deprecated register storage class
2023-09-11 17:37:32 -04:00
d1980031ef
remove more duplicate semicolons
2023-06-25 06:02:17 -04:00
8a738fabcb
must initialized triclinic variable in constructor
2023-06-14 12:12:18 -04:00
3b37c92b87
consistently print error when box has changed to triclinic without redefining kspace style
2023-06-14 10:06:01 -04:00
53c452506f
Merge pull request #3705 from akohlmey/collected-small-fixes
...
Collected small fixes and updates
2023-03-27 21:34:04 -04:00
165b40b22a
Remove duplicated code in Kokkos PPPM
2023-03-27 16:29:17 -06:00
0d8623c3f2
simplified logic from clang-tidy
2023-03-26 21:33:37 -04:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
819ab9f2ff
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
0f23659523
fix bug detected by coverity scan
2022-12-20 06:34:07 -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
281e67d6fb
Merge branch 'develop' into distributed-grids
2022-12-14 18:12:10 -05:00
ebcb702e95
remove dead code detected by clang 15
2022-12-12 07:07:06 -05:00
b30ce3ff32
next round of IWYU updates
2022-12-12 01:07:46 -05:00
87a0833edd
whitespace fixes
2022-12-01 10:12:14 -05:00
cc18528ea1
more bookkeeping changes
2022-11-30 10:56:54 -07:00
cd5d41868f
remove debug statements
2022-11-09 09:54:04 -07:00
e16aed28b6
debug
2022-11-09 09:20:19 -07:00
ec0b38f7b7
bug fix in pppm/disp
2022-11-08 18:08:22 -07:00
df9dc387ac
debug
2022-11-08 17:26:29 -07:00
65ce9aa791
KSpace bug fixes
2022-11-08 11:22:25 -07:00
90b54300e9
remove whitespace
2022-11-07 16:18:40 -07:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
8af384243f
support for more caller options in Grid2d/3d
2022-11-02 15:01:58 -06:00
7346aee4ad
logic for all callers to use new Grid3d/Grid2d
2022-11-02 11:46:26 -06:00
d75fd564a1
update grid2d to match grid3d
2022-11-01 16:11:14 -06:00
4c29457351
more classes use Grid3d
2022-11-01 15:53:39 -06:00
5824534ac6
use symbolic constants Comm::BRICK / Comm::TILED for Comm::style
2022-10-27 07:03:25 -04:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
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
3bf0595078
Increase communication cutoff for TIP4P pair styles, if needed
...
This avoids error of H atom not found when the O atom is a ghost.
2022-10-12 16:16:09 -04:00
