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008da35533
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-19 11:52:43 -04:00 |
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5c4fb41ac0
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Merge pull request #2839 from craabreu/respa_bug_fix
Fixed bug in fix np[ht] with runstyle respa
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2021-07-19 11:02:25 -04:00 |
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8ed608abbf
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Fixed RESPA/kspace/barostat bug in BOCS, DRUDE, and USER-MISC
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2021-07-18 16:22:25 -03:00 |
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fa7ae99511
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Fixed bug in fix np[ht] with runstyle respa
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2021-07-18 12:48:05 -03:00 |
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741e13743c
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-15 17:23:56 -04:00 |
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95792ac928
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Merge pull request #2833 from athomps/delete-last-mol
Delete last mol
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2021-07-15 17:16:48 -04:00 |
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2a61f72790
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Merge pull request #2827 from ohenrich/cg-dna
CG-DNA: New Class AtomVecOxdna
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2021-07-15 16:43:08 -04:00 |
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637eef51b9
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reformat
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2021-07-15 15:45:01 -04:00 |
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dc70f97ad4
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restore changes from upstream that were undone by incorrectly resolving merge conflicts
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2021-07-15 15:44:35 -04:00 |
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d97ea4ebf6
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make dependency of CG-DNA on ASPHERE and MOLECULE a hard dependency
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2021-07-15 15:42:50 -04:00 |
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d024dc0e09
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whitespace fixes
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2021-07-15 15:12:04 -04:00 |
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3402953f05
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Merge pull request #2832 from stanmoore1/kk_snap_host
Revert Kokkos CPU SNAP to original code
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2021-07-15 15:06:50 -04:00 |
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a7619b8dae
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Removed virtual keyword, defined internal variable
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2021-07-15 17:32:19 +01:00 |
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e6181d14d7
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Use latest versions in master branch
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2021-07-15 13:53:15 +01:00 |
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e99b8ed07c
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Merge branch 'master' into cg-dna
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2021-07-15 13:37:24 +01:00 |
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0f0059269d
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Modified data_bonds_post() and calling structure
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2021-07-15 13:36:40 +01:00 |
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54cf985280
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Add message so no unexpected behavior
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2021-07-14 20:54:50 -06:00 |
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5f302b9035
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temporarily skip testing REAXFF with OpenMP
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2021-07-14 17:42:46 -04:00 |
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1ce5e3bd00
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Merge branch 'master' of github.com:lammps/lammps into kk_snap_host
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2021-07-14 14:49:16 -06:00 |
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ece556b463
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Merge branch 'master' into refactor-reaxff-parser
# Conflicts:
# src/OPENMP/reaxc_init_md_omp.cpp
# src/REAXFF/reaxc_allocate.cpp
# src/REAXFF/reaxc_control.cpp
# src/REAXFF/reaxc_defs.h
# src/REAXFF/reaxc_ffield.cpp
# src/REAXFF/reaxc_init_md.cpp
# src/REAXFF/reaxc_io_tools.cpp
# src/REAXFF/reaxc_list.cpp
# src/REAXFF/reaxc_traj.cpp
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2021-07-14 14:34:25 -04:00 |
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5af74edcc0
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Merge pull request #2815 from stanmoore1/kk_hash
Add atom_map hash option for Kokkos package
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2021-07-14 14:20:11 -04:00 |
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2295745318
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Revert to original SNAP code for Kokkos CPU
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2021-07-14 11:21:12 -06:00 |
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fb73382c94
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Documented restriction on molecular count >= 1 for fix rigid
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2021-07-14 11:13:54 -06:00 |
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38b156a08a
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Resolved bogus merge conflict and added change to last molecule deletion
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2021-07-14 11:07:10 -06:00 |
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c9c27ac7e2
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Merge pull request #2831 from stanmoore1/kk_noinit
Remove deprecated Kokkos code ViewAllocateWithoutInitializing
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2021-07-14 12:09:30 -04:00 |
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3895ae194d
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Make function static
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2021-07-13 12:17:24 -06:00 |
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871ef80f83
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Merge branch 'master' of github.com:lammps/lammps into kk_noinit
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2021-07-13 11:42:41 -06:00 |
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fc5f91b44c
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Revert accidental change
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2021-07-13 10:34:50 -06:00 |
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ac07253ed6
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Fix GPU issues
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2021-07-13 10:29:37 -06:00 |
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d412a4c933
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re-enable OpenMP testing for ReaxFF
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2021-07-12 21:03:10 -04:00 |
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01d7afdaa4
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Small refactor
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2021-07-12 15:54:02 -06:00 |
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4c0036955e
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Merge branch 'kk_hash' of github.com:stanmoore1/lammps into kk_hash
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2021-07-12 15:53:50 -06:00 |
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e29577634d
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fix whitespace
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2021-07-12 16:23:45 -04:00 |
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65e2a8f070
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Avoid unnecessary deep_copy when only a single memory space
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2021-07-12 14:21:05 -06:00 |
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e0ba11fbf0
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update LAMMPS homepage URL
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2021-07-12 16:19:31 -04:00 |
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b4d3dbe0af
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Avoid unnecessary deep_copy when only a single memory space
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2021-07-12 14:11:53 -06:00 |
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f4239530bd
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recover virial and nofdotr related changes by @athomps and @akohlmey
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2021-07-12 15:58:27 -04:00 |
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b752bda1b9
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Fix GPU issues
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2021-07-12 13:06:54 -06:00 |
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757e2f8cff
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Merge branch 'master' into refactor-reaxff-parser
# Conflicts:
# doc/src/fix_qeq_reax.rst
# src/OPENMP/reaxc_bond_orders_omp.h
# src/OPENMP/reaxc_bonds_omp.h
# src/OPENMP/reaxc_forces_omp.h
# src/OPENMP/reaxc_hydrogen_bonds_omp.h
# src/OPENMP/reaxc_init_md_omp.cpp
# src/OPENMP/reaxc_init_md_omp.h
# src/OPENMP/reaxc_multi_body_omp.h
# src/OPENMP/reaxc_nonbonded_omp.h
# src/OPENMP/reaxc_torsion_angles_omp.h
# src/OPENMP/reaxc_valence_angles_omp.h
# src/OPENMP/reaxff_omp.h
# src/Purge.list
# src/QEQ/fix_qeq.cpp
# src/QEQ/fix_qeq.h
# src/QEQ/fix_qeq_dynamic.cpp
# src/QEQ/fix_qeq_fire.cpp
# src/REAXFF/fix_qeq_reax.cpp
# src/REAXFF/reaxc_allocate.h
# src/REAXFF/reaxc_bond_orders.h
# src/REAXFF/reaxc_bonds.h
# src/REAXFF/reaxc_control.h
# src/REAXFF/reaxc_defs.h
# src/REAXFF/reaxc_ffield.h
# src/REAXFF/reaxc_forces.h
# src/REAXFF/reaxc_hydrogen_bonds.h
# src/REAXFF/reaxc_init_md.cpp
# src/REAXFF/reaxc_init_md.h
# src/REAXFF/reaxc_io_tools.cpp
# src/REAXFF/reaxc_io_tools.h
# src/REAXFF/reaxc_list.h
# src/REAXFF/reaxc_lookup.h
# src/REAXFF/reaxc_multi_body.h
# src/REAXFF/reaxc_nonbonded.h
# src/REAXFF/reaxc_reset_tools.h
# src/REAXFF/reaxc_system_props.cpp
# src/REAXFF/reaxc_system_props.h
# src/REAXFF/reaxc_tool_box.h
# src/REAXFF/reaxc_torsion_angles.h
# src/REAXFF/reaxc_traj.cpp
# src/REAXFF/reaxc_traj.h
# src/REAXFF/reaxc_types.h
# src/REAXFF/reaxc_valence_angles.h
# src/REAXFF/reaxc_vector.cpp
# src/REAXFF/reaxc_vector.h
# src/REAXFF/reaxff_api.h
# src/REAXFF/reaxff_defs.h
# src/REAXFF/reaxff_inline.h
# src/REAXFF/reaxff_types.h
# src/text_file_reader.cpp
# src/text_file_reader.h
# unittest/force-styles/tests/atomic-pair-reax_c.yaml
# unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
# unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
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2021-07-12 14:25:47 -04:00 |
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ad966e130b
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Fix typos
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2021-07-12 10:41:31 -06:00 |
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998b76520e
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Merge pull request #2830 from akohlmey/opencl-loader-3.0.8
Update OpenCL ICD loader and headers to latest spec 3.0.8
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2021-07-12 11:44:34 -04:00 |
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dfa5ecdc74
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Merge pull request #2736 from akohlmey/nofdotr-tests-and-updates
Fix issues exposed by running pair style unit tests with `pair_modify nofdotr`
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2021-07-12 11:10:47 -04:00 |
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b361992292
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Remove deprecated Kokkos code ViewAllocateWithoutInitializing
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2021-07-12 08:53:07 -06:00 |
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05f28661f2
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temporarily skip some tests for REAXFF until working on PR #2708
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2021-07-12 05:43:04 -04:00 |
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bc4f2b65ae
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the INTEL package does not support pair_modify nofdotr
- no need to test for it
- add a check and report an error if the nofdotr setting is used
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2021-07-12 05:19:41 -04:00 |
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bc08d9a973
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temporarily skip testing pair_modify nofdotr for reax/c until we merge PR #2708
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2021-07-11 20:14:10 -04:00 |
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6134164ad3
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pair style rann does not support per-atom stress or pair_modify nofdotr
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2021-07-11 20:03:52 -04:00 |
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d774cd5ddc
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fix sign errors and pair_modify nofdotr behavior for pair style bop
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2021-07-11 19:27:49 -04:00 |
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7e3e786530
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fix up pair style polymorphic for pair_modify nofdotr
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2021-07-11 19:19:41 -04:00 |
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90e0de8dca
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update MEAM package to correctly handle pair_modify nofdotr
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2021-07-11 16:32:46 -04:00 |
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