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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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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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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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5e096a7f9f
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correct ev_tally4() for pair_modify nofdotr
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2021-07-11 16:04:17 -04:00 |
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51d082ff2b
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reformat comments
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2021-07-11 14:57:00 -04:00 |
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eecc012525
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sphinx 4.1.0 failes to parse utils::logmesg(lmp,format,...) template function
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2021-07-11 14:56:47 -04:00 |
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41a434ae1f
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fix compilation issues with new/old Intel compilers
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2021-07-11 14:09:17 -04:00 |
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b47a212b17
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initialize "me" before using it.
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2021-07-11 13:55:00 -04:00 |
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0dcca23cdb
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whitespace
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2021-07-11 09:22:38 -04:00 |
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283da2649a
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fixes for pair_modify nofdotr
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2021-07-11 09:16:47 -04:00 |
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50da38722a
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make airebo compatible with pair_modify nofdotr
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2021-07-11 08:47:30 -04:00 |
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a4748b4c28
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update several MANYBODY potentials for pair_modify nofdotr
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2021-07-11 08:20:20 -04:00 |
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9898941169
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update tersoff docs about tersoff/intel requiring intel compilers
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2021-07-11 08:00:01 -04:00 |
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03c55c14bc
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avoid unneeded computations/tallying, small cleanups
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2021-07-11 01:10:19 -04:00 |
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0e440f9a42
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more general mapping of tersoff/intel to tersoff when non-Intel compiler is used
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2021-07-11 00:56:14 -04:00 |
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467410d934
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recover compilation due to changes in utility functions. still needs fixing
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2021-07-11 00:55:45 -04:00 |
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f82096c46c
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correct nofdotr handling for tersoff styles
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2021-07-11 00:55:22 -04:00 |
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bfc9df1302
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exclude tersoff/intel. fix newton off instantiation.
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2021-07-11 00:53:26 -04:00 |
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eff03f1493
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reformat and use std::numeric_limits<double>::min() instead of DBL_MIN (Posix-only)
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2021-07-10 23:40:30 -04:00 |
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2d9ea81b94
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fix bug with virial tally in edip/omp
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2021-07-10 23:18:27 -04:00 |
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0e55c2c4f2
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Merge branch 'master' into nofdotr-tests-and-updates
# Conflicts:
# unittest/cplusplus/test_lammps_class.cpp
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2021-07-10 22:36:43 -04:00 |
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8f8dff758e
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reformat
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2021-07-10 14:39:25 -04:00 |
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ac903ec291
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update list of non-style KOKKOS package sources with newly added file
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2021-07-10 10:55:07 -04:00 |
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4456e8151f
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use explicit scoping in destructor of polymorph class
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2021-07-10 10:54:02 -04:00 |
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