482a6632e9
consolidate kspace communication enumerators in kspace.h
2024-10-10 05:35:01 -04:00
fde43d5079
Merge pull request #4143 from hagertnl/hagerty_issue4140_kokkos_collective
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Implement kspace_modify collective yes in KOKKOS package
2024-09-11 00:07:10 -04:00
12abaf83cc
Changes from @sjplimp
2024-09-10 16:25:06 -06:00
37e6f3ef21
kspace: add NVPL FFT support
2024-09-04 12:00:31 -06:00
dab9d4bc59
Merge branch 'develop' into hagerty_issue4140_kokkos_collective
2024-08-31 00:08:30 -04:00
4c15ac99a3
expand_type_int verify->bool
2024-08-18 23:05:52 -06:00
1afa56e0da
expand_type_int: optional flag to check types
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verifying type could probably be default, except for historical reasons
would involve removing redundant checks after calling routine
2024-08-18 22:39:01 -06:00
8dd655dd1c
Merge branch 'develop' into type-labels-for-pair_style_commands
2024-08-13 16:19:44 -04:00
5da737fd11
must not set tip4p atom and bond types when restarting from a restart file
2024-08-13 16:07:20 -04:00
4f0e99793f
refactor tip4p/long
2024-08-08 00:23:33 -04:00
1b29dc4920
refactor lj/long/tip4p/long
2024-08-08 00:19:12 -04:00
6203738dcb
proposed solution
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bit of trickery to allow type labels to be used before they are defined
2024-08-08 00:05:20 -04:00
6492ef1320
type labels for other KSPACE pair_styles
2024-08-05 23:32:45 -04:00
3f79b7e493
Update pair_lj_cut_tip4p_long.cpp
2024-08-05 19:52:03 -04:00
859cbc90ef
plug memory leaks
2024-08-02 17:17:23 -04:00
517681eb1e
avoid passing uninitialized data
2024-07-18 13:23:20 -04:00
f9e349a2bc
Fix load balancing issue with 2D FFTs
2024-04-23 13:42:46 -04:00
0ce25755cd
second round of include-what-you-use updates
2024-02-28 15:37:13 -05:00
a48da5b1e4
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
19a5de1be6
silence compiler warning
2024-02-06 15:11:31 -05:00
4b0c1f2605
Merge branch 'develop' of github.com:lammps/lammps into issue3775_fft_kokkos
2024-02-06 12:09:55 -07:00
f6ce3ae45e
some more constant cleanups
2024-02-06 05:13:12 -05:00
ad855ad7ea
remove unused constants
2024-02-05 20:26:23 -05:00
de7c459b2f
consolidate FFT settings in headers
2024-01-31 13:28:41 -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
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//
// 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
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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
