|
|
6e1f18961c
|
Convert characters to UTF-8
|
2020-03-23 09:42:46 -04:00 |
|
|
|
2714fad178
|
Merge branch 'master' into collected-small-changes
# Conflicts:
# doc/src/Build_development.rst
|
2020-03-18 20:59:16 -04:00 |
|
|
|
2c282b693e
|
flag two more subroutines can trigger the variable tracking message and slow down compilation
|
2020-03-17 12:33:23 -04:00 |
|
|
|
649a8cc01a
|
Fix typo
|
2020-03-14 13:57:48 +09:00 |
|
|
|
381ac888c8
|
initialize cut_respa to NULL in constructor to avoid uninitialized access
|
2020-02-14 15:51:38 -05:00 |
|
|
|
0d0c5e2961
|
make KOKKOS and KSPACE FFT3d code more consistent and remove redundant code
|
2020-01-29 16:37:29 -05:00 |
|
|
|
795f2fd894
|
properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code
|
2020-01-27 11:00:57 -05:00 |
|
|
|
df23460e18
|
Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
|
2020-01-23 00:22:38 -05:00 |
|
|
|
9a27aa4e9e
|
Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
|
2020-01-22 15:21:08 -05:00 |
|
|
|
dfda8b5ce6
|
fix up LMP_FFT_LIB for reporting FFT lib in use for KOKKOS with CUDA logic
|
2020-01-22 15:18:59 -05:00 |
|
|
|
bb024bc077
|
add call to KSpace::two_charge() that was overlooked
|
2020-01-22 14:46:57 -05:00 |
|
|
|
b29ffabe56
|
move two_charge_force calc to occur at init, not constructor
|
2020-01-21 14:24:55 -07:00 |
|
|
|
2084d0657a
|
Merge branch 'fft' of github.com:stanmoore1/lammps into fft
# Conflicts:
# doc/src/Build_settings.txt
# src/KOKKOS/fft3d_kokkos.cpp
|
2019-12-21 11:09:16 -05:00 |
|
|
|
c169e88268
|
Update from master
|
2019-12-13 16:42:05 -07:00 |
|
|
|
b6b022b610
|
whitespace cleanup: remove trailing blanks
|
2019-11-03 11:03:39 -05:00 |
|
|
|
9e7ca428aa
|
whitespace cleanup: remove (evil) tabs
|
2019-11-03 11:01:42 -05:00 |
|
|
|
fe5d62c82d
|
whitespace cleanup
|
2019-10-28 09:08:33 -04:00 |
|
|
|
c7900cee55
|
partial2 is never initialized changing code to be like ewald/dipole instead
|
2019-10-28 09:06:03 -04:00 |
|
|
|
22288e06b7
|
Merge branch 'master' into fix-compiler-warnings
|
2019-10-25 14:07:50 -04:00 |
|
|
|
fb37c6eb17
|
reorder initialization to match definition
|
2019-10-19 11:45:45 -04:00 |
|
|
|
fe20490891
|
more use of utils::sfread()
|
2019-10-17 17:06:12 -04:00 |
|
|
|
68adc56e93
|
Merge branch 'master' into fix-compiler-warnings
|
2019-10-17 06:03:59 -04:00 |
|
|
|
6b197057ed
|
one more line of dead code
|
2019-10-14 16:52:03 +02:00 |
|
|
|
31aa68db31
|
remove unused variables and reduce unused parameter warnings
|
2019-10-14 16:42:21 +02:00 |
|
|
|
4fca2f1f1d
|
fix "implicit fallthrough" warnings
|
2019-10-14 16:41:12 +02:00 |
|
|
|
be01cfffa3
|
fix typo and port find_M() code to USER-OMP version
|
2019-10-14 07:53:24 -04:00 |
|
|
|
94b80f9ac6
|
correct pppm/tip4p to give correct forces with tip4p with triclinic cells
|
2019-10-13 17:47:09 -04:00 |
|
|
|
c37a64fd4f
|
Merge branch 'master' into fft
|
2019-09-25 15:56:49 -04:00 |
|
|
|
7f037b6c30
|
some more whitespace cleanup
|
2019-09-17 12:05:04 -04:00 |
|
|
|
cd57708e85
|
Merge branch 'master' into fft
|
2019-09-12 15:51:02 -04:00 |
|
|
|
6a65deeb65
|
make support for threaded FFTW3 consistent and incorporate it into CMake
This now also includes threaded FFTW3 for regular FFTs, not only KOKKOS.
|
2019-08-02 12:14:32 -04:00 |
|
|
|
a50d57bceb
|
Merge branch 'master' into improve-include-consistency
# Conflicts:
# src/utils.cpp
|
2019-07-19 17:57:58 -04:00 |
|
|
|
bf06dca11c
|
make support for threaded FFTW3 consistent and incorporate it into CMake
This now also includes threaded FFTW3 for regular FFTs, not only KOKKOS.
|
2019-07-19 16:46:37 -04:00 |
|
|
|
cf11804ceb
|
refactor FFT handling in CMake module for KSPACE.
This also improves the FFT info output in the PPPM styles
# Conflicts:
# cmake/Modules/Packages/KSPACE.cmake
|
2019-07-19 14:44:24 -04:00 |
|
|
|
06275b03c0
|
refactor FFT handling in CMake module for KSPACE.
This also improves the FFT info output in the PPPM styles
|
2019-07-17 15:46:39 -04:00 |
|
|
|
a1f0c0079d
|
some cleanup for missed steps in previous change sets
|
2019-07-12 16:37:01 -04:00 |
|
|
|
31e19e0824
|
complete cleaning includes in some more packages
|
2019-07-08 16:45:21 -04:00 |
|
|
|
03418be645
|
minor tweaks to already processed files
|
2019-07-08 16:22:55 -04:00 |
|
|
|
61ed3b65b7
|
clean up includes in KSPACE package
|
2019-07-06 10:20:13 -04:00 |
|
|
|
6cf3bb3e4e
|
recover compilation of KSPACE package
|
2019-07-03 21:56:29 -04:00 |
|
|
|
5b3a15bd94
|
putting implementation header first in package folder sources
|
2019-07-03 19:58:25 -04:00 |
|
|
|
42c31227d9
|
continuing to clean up include file lists
|
2019-07-01 15:59:16 -04:00 |
|
|
|
2c0a66b7f8
|
increase buffer size of fix tune/kspace. header cleanup. remove use of iostreams
|
2019-06-27 20:50:25 -04:00 |
|
|
|
7a33d1e328
|
Code cleanup
|
2019-06-12 11:36:42 -06:00 |
|
|
|
ed7c09ac81
|
Add missing character
|
2019-05-21 10:30:33 -06:00 |
|
|
|
2fbc4f504d
|
Per-atom virial is not yet supported with pppm/dipole
|
2019-05-21 10:16:13 -06:00 |
|
|
|
fbb78e7b78
|
Commit JT 051719
- removed qsymp pair style
- cleaned doc (pair/spin/diole and kspace_style)
- cleaned kspace .cpp/h files
|
2019-05-17 15:04:14 -06:00 |
|
|
|
fd168068a1
|
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
Conflicts:
src/SPIN/fix_nve_spin.h
|
2019-05-14 17:41:58 -06:00 |
|
|
|
8102fdcf24
|
make sure r3inv is initialized when lj and coul cutoff are different
|
2019-04-27 14:51:37 -04:00 |
|
|
|
5d9e85d840
|
make sure r6inv is initialized and not computed multiple times
|
2019-04-27 14:43:13 -04:00 |
|
