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06beb28d7d
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Apply override to Pair classes
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2022-01-21 16:13:49 -05:00 |
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ff3f762499
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Apply override to Fix classes
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2022-01-21 14:45:53 -05:00 |
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5e37f9d5a7
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Apply override to KSpace classes
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2022-01-20 17:14:33 -05:00 |
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88b42503f9
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address segfault issue with fix nve/gpu when group is not "all"
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2021-12-29 14:06:22 -05:00 |
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0931da9cad
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Cleaned up comments in fix_gpu.cpp
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2021-11-20 08:38:13 -06:00 |
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a06c4767a0
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Merge branch 'upstream' into gpu-newton-pair-on
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2021-11-20 08:30:39 -06:00 |
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766f975b74
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Removed the newton checks in the gpu pair styles; reverted to mixed precision in Makefile.cuda
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2021-11-13 07:00:12 -06:00 |
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906e78c198
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Merge branch 'gpu-newton-pair-on' of https://github.com/ndtrung81/lammps into gpu-newton-pair-on
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2021-11-13 06:39:23 -06:00 |
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8b36061db4
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replace MPI_Wtime() with platform::walltime()
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2021-10-05 22:53:39 -04:00 |
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56cd66a6c3
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Merge branch 'master' into parse-logical-keyword
# Conflicts:
# src/H5MD/dump_h5md.cpp
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2021-09-29 23:05:59 -04:00 |
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42dca75225
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add check and suitable error message when fp64 is required but not available
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2021-09-24 12:17:58 -04:00 |
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f641b1c659
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final chunk of changes to apply utils::logical()
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2021-09-23 07:30:40 -04:00 |
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914f035475
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a few more converted commands and updates for unit tests
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2021-09-21 17:23:41 -04:00 |
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6adac6b637
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Merge branch 'master' into parse-logical-keyword
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2021-09-20 20:41:48 -04:00 |
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100da95e3a
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convert yes/no on/off flags in the package command(s)
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2021-09-20 16:15:24 -04:00 |
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b73c9280c9
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improve error message
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2021-09-20 13:58:48 -04:00 |
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f80df9ae41
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a few more (final?) IWYU updates
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2021-09-19 09:41:23 -04:00 |
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12406b90a1
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more iwyu header updates
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2021-09-18 21:24:01 -04:00 |
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cb2de211b2
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small corrections
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2021-09-17 22:52:13 -04:00 |
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a71b77c06e
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simplify. use utils::strdup() more.
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2021-09-17 22:51:59 -04:00 |
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5bbec337e5
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provide more comprehensive suggestions for GPU neighbor list errors
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2021-09-16 10:23:44 -04:00 |
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90225153d9
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make sure err_flag is initialized
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2021-09-16 07:33:34 -04:00 |
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353b3a2bb3
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reformat for increased readability
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2021-09-16 07:25:04 -04:00 |
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0202b1169a
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Minor edits to the error message
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2021-09-12 23:08:36 -05:00 |
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66fc0438a8
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Merge branch 'master' into fix-ttm-grid
# Conflicts:
# doc/src/pair_snap.rst
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2021-08-30 16:37:51 -04:00 |
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664a07a3fe
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disallow GPU neighbor list with hybrid pair styles (which has still problems)
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2021-08-29 17:57:30 -04:00 |
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c513fc8784
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update pppm/gpu to use the refactored GridComm class
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2021-08-27 19:52:39 -04:00 |
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92d9efa1af
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Merge branch 'master' into gpu-newton-pair-on
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2021-08-19 23:25:49 -05:00 |
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904a2ef910
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Reverted the default setting of newton_pair off for FixGPU; newton_pair can be set to be on via command-line options of package gpu
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2021-08-19 22:54:06 -05:00 |
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a901427ee0
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Merge pull request #2876 from akohlmey/address-lgtm-issues
Address code quality issues flagged by lgtm.com
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2021-08-17 08:53:09 -04:00 |
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6f46ac57b9
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plug small memory leak in pppm/gpu
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2021-08-16 13:50:43 -04:00 |
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c8b7b8271d
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add missing dependency
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2021-08-09 16:28:03 -04:00 |
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0904ffa813
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Enabled newton pair on for gpu pair styles
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2021-08-06 01:11:31 -05:00 |
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d33863839e
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update pair style installation dependencies
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2021-07-28 18:37:59 -04:00 |
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6fcfbb7793
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add missing dependency for conventional build
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2021-07-28 18:18:54 -04:00 |
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76a472d8b8
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Merge pull request #2640 from ndtrung81/eam-gpu
Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu…
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2021-05-27 12:11:13 -04:00 |
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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -04:00 |
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7dee0b0633
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Merge branch 'gpu-updates' into eam-gpu
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2021-05-24 00:24:04 -04:00 |
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7a17780a82
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consistently check for newton pair off and align error message rest of LAMMPS
also add checks for required charge property for pair styles with coulomb
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2021-05-22 13:17:58 -04:00 |
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5dbf9f754e
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Merge branch 'master' into eam-gpu
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2021-05-18 14:19:39 -04:00 |
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7fcd449864
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apply clang-format to all headers with some exceptions
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2021-05-14 19:16:07 -04:00 |
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aa6c6169a8
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Merge branch 'master' into prepare-clang-format
# Conflicts:
# src/KOKKOS/nbin_kokkos.h
# src/KOKKOS/nbin_ssa_kokkos.h
# src/MOLECULE/bond_fene_expand.h
# src/USER-DPD/nbin_ssa.h
# src/USER-DPD/nstencil_half_bin_2d_ssa.h
# src/USER-DPD/nstencil_half_bin_3d_ssa.h
# src/USER-INTEL/nbin_intel.h
# src/USER-MISC/fix_propel_self.cpp
# src/USER-OMP/npair_full_multi_old_omp.h
# src/USER-OMP/npair_half_multi_old_newton_omp.h
# src/USER-OMP/npair_half_size_multi_newtoff_omp.h
# src/USER-OMP/npair_halffull_newtoff_omp.h
# src/USER-OMP/npair_halffull_newton_omp.h
# src/USER-OMP/npair_skip_omp.h
# src/main.cpp
# src/nbin_standard.h
# src/npair_full_multi_old.h
# src/npair_halffull_newtoff.h
# src/npair_halffull_newton.h
# src/npair_skip.h
# src/npair_skip_respa.h
# src/npair_skip_size.h
# src/npair_skip_size_off2on.h
# src/npair_skip_size_off2on_oneside.h
# src/nstencil_full_bin_2d.h
# src/nstencil_full_bin_3d.h
# src/nstencil_full_ghost_bin_2d.h
# src/nstencil_full_ghost_bin_3d.h
# src/nstencil_full_multi_2d.h
# src/nstencil_full_multi_3d.h
# src/nstencil_full_multi_old_2d.h
# src/nstencil_full_multi_old_3d.h
# src/nstencil_half_bin_2d_newtoff.cpp
# src/nstencil_half_bin_3d_newtoff.cpp
# src/nstencil_half_bin_3d_newton_tri.h
# src/nstencil_half_ghost_bin_2d_newtoff.cpp
# src/nstencil_half_ghost_bin_2d_newtoff.h
# src/nstencil_half_ghost_bin_3d_newtoff.cpp
# src/nstencil_half_ghost_bin_3d_newtoff.h
# src/nstencil_half_multi_2d.h
# src/nstencil_half_multi_2d_newtoff.h
# src/nstencil_half_multi_2d_newton_tri.h
# src/nstencil_half_multi_2d_tri.h
# src/nstencil_half_multi_3d_newtoff.h
# src/nstencil_half_multi_3d_newton_tri.h
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2021-05-14 15:24:02 -04:00 |
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8dad40ea49
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apply clang-format
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2021-05-12 00:17:12 -04:00 |
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5591b0f33d
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Merge branch 'master' into smooth-gpu
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2021-05-11 23:59:14 -04:00 |
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d8291eea7b
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Merge branch 'master' into prepare-clang-format
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
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2021-05-11 21:49:48 -04:00 |
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5cc3f88fcf
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changed author
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2021-05-12 00:57:41 +03:00 |
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d3186b74f7
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updated
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2021-05-12 00:14:27 +03:00 |
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5b8763c471
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Merge branch 'lammps:master' into smooth-gpu
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2021-05-11 22:22:33 +03:00 |
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1ae21f46ab
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revert change that introduced a bug
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2021-05-11 13:42:08 -04:00 |
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6d9309b76d
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remove dead code
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2021-05-09 17:44:23 -04:00 |
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