dc9140dfa8
modernize
2023-10-27 03:19:11 -04:00
a6d178194e
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
d6412dc97b
Attempted to resolve issues with switching from acctyp4 to acctyp3 in tep, fieldp since the changes in PR #3675 , noting some changes with Intel OCL PR #3663
2023-07-08 00:50:19 -05:00
22a1cf935e
enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
2023-03-25 06:48:59 -04:00
d2faf86214
Merge branch 'develop' into bond-harmonic-restrain
2023-03-14 00:41:28 -04:00
17f39d9d2c
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
2627f60a39
fix cut-n-paste error
2023-03-06 08:10:30 -05:00
37f22c8627
Misc Improvements to GPU Package
...
- Optimizations for molecular systems
- Improved kernel performance and greater CPU overlap
- Reduced GPU to CPU communications for discrete devices
- Switch classic Intel makefiles to use LLVM-based compilers
- Prefetch optimizations supported for OpenCL
- Optimized data repack for quaternions
2023-03-05 21:03:12 -08:00
722e583b59
use available introspection API to get accumulator data type. update name of flag.
2023-01-25 05:22:49 -05:00
e068b14969
make consistent and simplify
2023-01-25 02:56:05 -05:00
c29012e85d
fix segfault from accessing float array as double. use introspection to detect
2023-01-25 02:35:10 -05:00
b206b4d1f6
Fixed bugs with hippo/gpu for single- and mixed- precisions
2023-01-24 23:55:30 -06:00
8786819993
use FFT_SCALAR more consistently to perhaps support single precision FFT some time
...
also, use "override" instead of virtual and add a forgotten virtual
2023-01-24 22:32:40 -05:00
64b5ad8966
Merge branch 'develop' into amoeba-gpu
2023-01-24 20:22:59 -05:00
5014e04341
Removed commented out code, ensured that ic_kspace is not nullptr when call precompute_kspace for hippo/gpu
2023-01-24 08:40:08 -06:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
617d70dd1c
Replaced MPI_Wtime() with platform::walltime(), put the low-level timing breakdown inside #if DEBUG_AMOEBA
2023-01-20 14:19:16 -06:00
b59ee8d16c
silence compiler warnings
2023-01-17 03:54:49 -05:00
28fbc2631b
Fixed another bug with ic_kspace being nullptr
2023-01-16 22:33:21 -06:00
b3e45c29ca
Removed whitespaces
2023-01-16 10:30:03 -06:00
973b46a907
Attempted to resolve the memory access runtime errors when acquiring single and mixed precision arrays from the GPU lib
2023-01-16 10:12:42 -06:00
c9ae41246d
Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
2023-01-15 16:05:36 -06:00
67574601ed
Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
2023-01-15 15:41:54 -06:00
c21f2faa1f
Cleaned up debug statements and unused sections in the amoeba and hippo gpu styles
2023-01-14 20:02:36 -06:00
03e48f2658
Fixed memory leak in hippo/gpu
2023-01-14 19:51:42 -06:00
212da7f109
Merge branch 'develop' into amoeba-gpu
2023-01-14 18:36:26 -06:00
396d577f40
port DPD exclusions corrections to GPU package
2023-01-02 12:04:10 -05:00
cebb97e790
Merge branch 'develop' after the distributed-grids PR was merged into amoeba-gpu, noted some API changes in reverse_comm
2022-12-24 00:41:07 -06:00
281e67d6fb
Merge branch 'develop' into distributed-grids
2022-12-14 18:12:10 -05:00
8af77c690c
Merge branch 'develop' into amoeba-gpu
2022-12-14 13:16:41 -06:00
8248b5bc18
Merge branch 'develop' of github.com:lammps/lammps into distributed-grids
2022-12-13 13:00:31 -07:00
b0accb4ebf
replace atoi() with suitable utility functions
2022-12-09 16:56:17 -05:00
6fe8b84c23
correct updating Makefile.package.setting edits, fix a few broken ones.
2022-11-30 19:31:00 -05:00
cc18528ea1
more bookkeeping changes
2022-11-30 10:56:54 -07:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
2f1f7ee0fa
Cleaned up code
2022-11-03 23:45:40 -05:00
e0181e8c46
refactor handling of pair/only flag for GPU and KOKKOS
2022-10-28 16:38:11 -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
2eb125d893
change warning message and get the comm cutoff properly
2022-10-12 16:18:56 -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
78c2626e4b
improve warning messages
2022-10-12 10:43:06 -04:00
6b9e83fe20
Added timing for the induced dipole spreading part, computed the block size to ensure all the CUs are occupied by the fphi_uind and fphi_mpole kernels
2022-10-06 15:03:58 -05:00
009ed36301
Updated src/GPU Install.sh to include amoeba_convolution_gpu.*
2022-10-01 11:16:30 -05:00
2ef6a59c0a
Merge branch 'develop' into amoeba-gpu
2022-10-01 00:38:24 -05:00
1d75ca3b20
Moved precompute() out of the terms in amoeba and hippo, to be involed in the first term in a time step: multipole for amoeba and repulsion for hippo
2022-09-30 16:31:13 -05:00
e6d2582642
Updated fphi_mpole, renamed precompute_induce to precompute_kspace
2022-09-28 15:08:18 -05:00
785131932c
Added fphi_mpole in amoeba/gpu, fixed a bug in the kernel when indexing grid
2022-09-20 13:58:17 -05:00
caa66d904e
Cleaned up GPU lib functions
2022-09-18 15:54:12 -05:00
