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b39d1993bb
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Merge pull request #3052 from lammps/time-dumps2
Time-dependent dumps for variable timestep (alternate implementation)
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2021-12-23 16:34:12 -05:00 |
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6af36075ba
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Merge pull request #3064 from rbberger/collected-small-changes
Collected small changes and fixes
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2021-12-23 16:13:35 -05:00 |
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a653ee6b2c
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recover failing unit tests and whitespace fixes
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2021-12-23 15:22:58 -05:00 |
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7018ba65be
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Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
# Conflicts:
# src/dump_xyz.cpp
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2021-12-23 15:18:56 -05:00 |
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d694b7cc1c
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recover compilation
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2021-12-23 14:34:49 -05:00 |
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b7dba37e2e
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Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
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2021-12-23 14:34:00 -05:00 |
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23f1c9de60
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Merge branch 'develop' into time-dumps2
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2021-12-23 14:29:04 -05:00 |
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1185591c76
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add missing fclose()
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2021-12-23 08:20:47 -05:00 |
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b2adb4df47
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have internal fix/compute ids include the fix id for fix reaxff/species
this allows using the fix multiple times
also remove code and warning that checks for multiple fix instances
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2021-12-23 08:20:28 -05:00 |
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3748a14582
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warn about problems with the MPIIO package
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2021-12-23 01:59:45 -05:00 |
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93c7b6928f
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remove dead code, silence compiler warnings
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2021-12-23 01:32:31 -05:00 |
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3b183bafbb
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cosmetic changes (simplify, use constexpr, remove dead code, join wrapped lines)
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2021-12-23 01:23:13 -05:00 |
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b53cda778c
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Merge branch 'develop' into netcdf-standard
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2021-12-22 22:54:30 -05:00 |
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09944f5d7a
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Merge pull request #2996 from stanmoore1/compute_phase
Add compute ave/sphere/atom
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2021-12-22 21:16:25 -05:00 |
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3dcfc0dfc6
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skip redundant KOKKOS host/device styles info/help lists
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2021-12-22 20:13:30 -05:00 |
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8f62cd79f4
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add missing list entry
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2021-12-22 19:55:06 -05:00 |
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586824be1b
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Merge pull request #3021 from stanmoore1/big_dump_sort
Allow dump sort to work with more than 2 billion atoms
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2021-12-22 19:23:39 -05:00 |
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cde7dd34fd
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Doc update
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2021-12-21 16:46:53 -07:00 |
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2788bc666a
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Update .gitignore
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2021-12-21 16:44:14 -07:00 |
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9271323cc0
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Add dependency
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2021-12-21 16:33:14 -07:00 |
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1bbf45784b
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Rename and relocate
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2021-12-21 16:29:11 -07:00 |
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6a442e1df4
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use compute_time() func in xyz output
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2021-12-21 14:05:16 -07:00 |
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6f6b384c55
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Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
# Conflicts:
# src/dump_xyz.cpp
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2021-12-21 15:56:19 -05:00 |
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cd6df24e37
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Fix a couple issues
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2021-12-21 13:45:29 -07:00 |
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2fec3eee6b
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Add overflow check to dump_h5md
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2021-12-21 13:28:36 -07:00 |
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5932a3f6f9
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Merge branch 'develop' of github.com:lammps/lammps into big_dump_sort
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2021-12-21 12:58:24 -07:00 |
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cc4d7215f1
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simplify. only output absolute time during MD.
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2021-12-21 14:37:34 -05:00 |
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cad9f6bf6e
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Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
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2021-12-21 12:18:38 -07:00 |
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576e787839
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make xyz dumps print out current simulation time
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2021-12-21 12:18:26 -07:00 |
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8ed35832f4
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Merge branch 'develop' into time-dumps2
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2021-12-21 14:16:23 -05:00 |
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e06222099a
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Small tweak to docs
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2021-12-21 11:51:30 -07:00 |
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192aa7fedb
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Merge pull request #3065 from lammps/angle-class2-update
Angle class2 update and bugfix
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2021-12-21 13:46:37 -05:00 |
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c98f7b3e50
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Clean up error message text
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2021-12-21 11:40:04 -07:00 |
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0576d525ad
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simplify and avoid redundant output
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2021-12-21 13:39:00 -05:00 |
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364d0be28c
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apply clang-format
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2021-12-21 13:21:23 -05:00 |
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c780768e91
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put contents of netcdf_units into NetCDFUnits namespace
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2021-12-21 13:16:23 -05:00 |
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a2ab59b162
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Fix cutoff logic
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2021-12-21 11:07:03 -07:00 |
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ded48cc031
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more optimizations and extend to other dump styles
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2021-12-21 10:57:42 -07:00 |
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2533abb266
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Add doc page
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2021-12-21 10:46:23 -07:00 |
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65204e5df0
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Add error checks, tweak input
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2021-12-21 10:46:00 -07:00 |
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ecc0205436
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reset force test references for Class2 angle styles
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2021-12-21 11:28:26 -05:00 |
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6187431399
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Fix compile error in angle_class2_kokkos
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2021-12-21 08:34:02 -07:00 |
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f72b448544
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WIP: cleanup/reorganize
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2021-12-21 08:32:51 -07:00 |
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4d31e300c6
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change to checking timestep for time dumps at start of each step
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2021-12-20 16:39:17 -07:00 |
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f271d2180f
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Remove unused variable
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2021-12-20 16:05:44 -07:00 |
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8d34fb8e1f
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Merge branch 'develop' of https://github.com/lammps/lammps into compute_phase
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2021-12-20 14:19:39 -08:00 |
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4bc85f07e3
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same changes in OPENMP and KOKKOS versions of angle class2
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2021-12-20 14:29:17 -07:00 |
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06c45fbe68
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fix compiler errors
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2021-12-20 14:26:22 -07:00 |
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6bafa11080
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Fix host compile error
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2021-12-20 14:08:00 -07:00 |
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36f3c8c899
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Merge branch 'develop' of github.com:lammps/lammps into amd_hip_opt
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2021-12-20 13:23:51 -07:00 |
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