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617d70dd1c
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Replaced MPI_Wtime() with platform::walltime(), put the low-level timing breakdown inside #if DEBUG_AMOEBA
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2023-01-20 14:19:16 -06:00 |
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b59ee8d16c
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silence compiler warnings
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2023-01-17 03:54:49 -05:00 |
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28fbc2631b
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Fixed another bug with ic_kspace being nullptr
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2023-01-16 22:33:21 -06:00 |
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b3e45c29ca
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Removed whitespaces
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2023-01-16 10:30:03 -06:00 |
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973b46a907
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Attempted to resolve the memory access runtime errors when acquiring single and mixed precision arrays from the GPU lib
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2023-01-16 10:12:42 -06:00 |
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c9ae41246d
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Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
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2023-01-15 16:05:36 -06:00 |
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67574601ed
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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.
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2023-01-15 15:41:54 -06:00 |
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c21f2faa1f
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Cleaned up debug statements and unused sections in the amoeba and hippo gpu styles
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2023-01-14 20:02:36 -06:00 |
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03e48f2658
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Fixed memory leak in hippo/gpu
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2023-01-14 19:51:42 -06:00 |
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212da7f109
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Merge branch 'develop' into amoeba-gpu
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2023-01-14 18:36:26 -06:00 |
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396d577f40
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port DPD exclusions corrections to GPU package
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2023-01-02 12:04:10 -05:00 |
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cebb97e790
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Merge branch 'develop' after the distributed-grids PR was merged into amoeba-gpu, noted some API changes in reverse_comm
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2022-12-24 00:41:07 -06:00 |
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281e67d6fb
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Merge branch 'develop' into distributed-grids
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2022-12-14 18:12:10 -05:00 |
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8af77c690c
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Merge branch 'develop' into amoeba-gpu
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2022-12-14 13:16:41 -06:00 |
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8248b5bc18
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Merge branch 'develop' of github.com:lammps/lammps into distributed-grids
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2022-12-13 13:00:31 -07:00 |
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b0accb4ebf
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replace atoi() with suitable utility functions
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2022-12-09 16:56:17 -05:00 |
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6fe8b84c23
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correct updating Makefile.package.setting edits, fix a few broken ones.
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2022-11-30 19:31:00 -05:00 |
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cc18528ea1
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more bookkeeping changes
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2022-11-30 10:56:54 -07:00 |
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b4118c51cc
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merged in current master
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2022-11-04 08:22:18 -06:00 |
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2f1f7ee0fa
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Cleaned up code
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2022-11-03 23:45:40 -05:00 |
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e0181e8c46
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refactor handling of pair/only flag for GPU and KOKKOS
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2022-10-28 16:38:11 -04:00 |
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248b7383c7
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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
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2022-10-24 15:50:50 -04:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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2eb125d893
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change warning message and get the comm cutoff properly
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2022-10-12 16:18:56 -04:00 |
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3bf0595078
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Increase communication cutoff for TIP4P pair styles, if needed
This avoids error of H atom not found when the O atom is a ghost.
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2022-10-12 16:16:09 -04:00 |
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78c2626e4b
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improve warning messages
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2022-10-12 10:43:06 -04:00 |
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6b9e83fe20
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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
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2022-10-06 15:03:58 -05:00 |
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009ed36301
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Updated src/GPU Install.sh to include amoeba_convolution_gpu.*
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2022-10-01 11:16:30 -05:00 |
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2ef6a59c0a
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Merge branch 'develop' into amoeba-gpu
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2022-10-01 00:38:24 -05:00 |
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1d75ca3b20
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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
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2022-09-30 16:31:13 -05:00 |
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e6d2582642
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Updated fphi_mpole, renamed precompute_induce to precompute_kspace
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2022-09-28 15:08:18 -05:00 |
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785131932c
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Added fphi_mpole in amoeba/gpu, fixed a bug in the kernel when indexing grid
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2022-09-20 13:58:17 -05:00 |
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caa66d904e
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Cleaned up GPU lib functions
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2022-09-18 15:54:12 -05:00 |
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f9f777b099
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Refactored precompute_induce to overlap data transfers with kernel launches
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2022-09-18 15:09:26 -05:00 |
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62ecf98cda
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Enabled fphi_uind in hippo/gpu, really need to refactor hippo and amoeba in the GPU lib to remove kernel duplicates
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2022-09-16 14:47:16 -05:00 |
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880f20c285
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Cleaned up kernels
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2022-09-15 15:29:14 -05:00 |
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cd3a00c2c4
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Added timing breakdown for fphi_uind
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2022-09-14 15:28:44 -05:00 |
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e2df4ed2a7
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Merge branch 'develop' into distributed-grids
# Conflicts:
# doc/src/Developer_utils.rst
# doc/src/dump.rst
# doc/src/fix_ave_chunk.rst
# src/utils.h
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2022-09-12 18:31:29 -04:00 |
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17e54c9390
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Updated the GPU API in the gpu pair style
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2022-09-11 19:00:40 -05:00 |
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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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363b6c51d0
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Used local arrays and re-arranged for coalesced global memory writes
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2022-09-10 02:31:39 -05:00 |
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7e6bd892ed
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apply clang-format
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2022-09-10 03:29:32 -04:00 |
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c58343b2e2
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Cleaned up debugging stuffs, need more refactoring and add to hippo
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2022-09-09 13:50:41 -05:00 |
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b72b71837e
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Moved first_induce_iteration in induce() to the right place
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2022-09-09 13:34:57 -05:00 |
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4b8caac727
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Made some progress with fphi_uind in the gpu pair style
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2022-09-09 12:14:36 -05:00 |
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21b7fb2fcf
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Exposing fphi_uind to the gpu pair style, still keeping the part not ready though
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2022-09-02 14:55:20 -05:00 |
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3e21738698
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finish merge of develop
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2022-08-29 17:07:49 -06:00 |
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b2d6df5bfb
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Re-arranged some for loops in umutual1 to improve cache-friendly memory access; made placeholder for grid_uind on the GPU lib, maybe FFT is not that heavy to be put on the device.
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2022-08-25 23:18:13 -05:00 |
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546d5a9a2d
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Rewrite cell_size w/o sqrt
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2022-08-25 18:11:43 +03:00 |
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