14e5474174
restore obsolete compilation settings similar to parallel makefile
2021-12-27 20:31:42 -05:00
5d8b83a251
backport GPU package build system updates from upstream
2021-12-27 20:30:43 -05:00
053d915fc4
drop -ffast-math for HIP also when compiling with CMake
2021-12-27 20:14:30 -05:00
b781410f92
Delete fast-math flag from Makefile.hip for AMD platforms
2021-12-28 03:11:02 +03:00
47b0c8b33e
whitespace
2021-12-27 11:31:01 -05:00
5594a38bb7
replace explicit Makefile.mpi with symbolic link
2021-12-27 10:47:23 -05:00
3262140b65
more detailed unit tests. do not fail if ncdump is missing.
2021-12-27 10:35:38 -05:00
6357f19260
Added back Makefile.mpi in lib/gpu/ to be consistent with documentation; updated Makefile.*; and removed the unnecessary Makefile.turing
2021-12-27 00:14:04 -06:00
091f6164c8
add minimal unit test for netcdf dumps
2021-12-26 23:22:53 -05:00
30af0cb325
define and use LMP_MAX_VAR_DIMS instead of NC_MAX_VAR_DIMS to avoid stack overflows
2021-12-26 17:15:13 -05:00
84765f4b81
Merge branch 'develop' into netcdf-standard
2021-12-23 16:42:24 -05:00
b39d1993bb
Merge pull request #3052 from lammps/time-dumps2
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Time-dependent dumps for variable timestep (alternate implementation)
2021-12-23 16:34:12 -05:00
6af36075ba
Merge pull request #3064 from rbberger/collected-small-changes
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Collected small changes and fixes
2021-12-23 16:13:35 -05:00
a653ee6b2c
recover failing unit tests and whitespace fixes
2021-12-23 15:22:58 -05:00
7018ba65be
Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
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# Conflicts:
# src/dump_xyz.cpp
2021-12-23 15:18:56 -05:00
d694b7cc1c
recover compilation
2021-12-23 14:34:49 -05:00
b7dba37e2e
Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
2021-12-23 14:34:00 -05:00
23f1c9de60
Merge branch 'develop' into time-dumps2
2021-12-23 14:29:04 -05:00
5a2548a83d
have internal fix/compute ids include the fix id for fix reaxff/species
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this allows using the fix multiple times
also remove code and warning that checks for multiple fix instances
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
2021-12-23 11:36:28 -05:00
a85b310e1f
add missing fclose()
2021-12-23 11:28:24 -05:00
1185591c76
add missing fclose()
2021-12-23 08:20:47 -05:00
b2adb4df47
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
2021-12-23 08:20:28 -05:00
3748a14582
warn about problems with the MPIIO package
2021-12-23 01:59:45 -05:00
93c7b6928f
remove dead code, silence compiler warnings
2021-12-23 01:32:31 -05:00
3b183bafbb
cosmetic changes (simplify, use constexpr, remove dead code, join wrapped lines)
2021-12-23 01:23:13 -05:00
b53cda778c
Merge branch 'develop' into netcdf-standard
2021-12-22 22:54:30 -05:00
09944f5d7a
Merge pull request #2996 from stanmoore1/compute_phase
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Add compute ave/sphere/atom
2021-12-22 21:16:25 -05:00
3dcfc0dfc6
skip redundant KOKKOS host/device styles info/help lists
2021-12-22 20:13:30 -05:00
8f62cd79f4
add missing list entry
2021-12-22 19:55:06 -05:00
586824be1b
Merge pull request #3021 from stanmoore1/big_dump_sort
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Allow dump sort to work with more than 2 billion atoms
2021-12-22 19:23:39 -05:00
cde7dd34fd
Doc update
2021-12-21 16:46:53 -07:00
2788bc666a
Update .gitignore
2021-12-21 16:44:14 -07:00
9271323cc0
Add dependency
2021-12-21 16:33:14 -07:00
1bbf45784b
Rename and relocate
2021-12-21 16:29:11 -07:00
6a442e1df4
use compute_time() func in xyz output
2021-12-21 14:05:16 -07:00
6f6b384c55
Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
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# Conflicts:
# src/dump_xyz.cpp
2021-12-21 15:56:19 -05:00
cd6df24e37
Fix a couple issues
2021-12-21 13:45:29 -07:00
2fec3eee6b
Add overflow check to dump_h5md
2021-12-21 13:28:36 -07:00
5932a3f6f9
Merge branch 'develop' of github.com:lammps/lammps into big_dump_sort
2021-12-21 12:58:24 -07:00
cc4d7215f1
simplify. only output absolute time during MD.
2021-12-21 14:37:34 -05:00
cad9f6bf6e
Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
2021-12-21 12:18:38 -07:00
576e787839
make xyz dumps print out current simulation time
2021-12-21 12:18:26 -07:00
8ed35832f4
Merge branch 'develop' into time-dumps2
2021-12-21 14:16:23 -05:00
e06222099a
Small tweak to docs
2021-12-21 11:51:30 -07:00
192aa7fedb
Merge pull request #3065 from lammps/angle-class2-update
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Angle class2 update and bugfix
2021-12-21 13:46:37 -05:00
c98f7b3e50
Clean up error message text
2021-12-21 11:40:04 -07:00
0576d525ad
simplify and avoid redundant output
2021-12-21 13:39:00 -05:00
364d0be28c
apply clang-format
2021-12-21 13:21:23 -05:00
c780768e91
put contents of netcdf_units into NetCDFUnits namespace
2021-12-21 13:16:23 -05:00
a2ab59b162
Fix cutoff logic
2021-12-21 11:07:03 -07:00
