afad3f42d5
Report only compatible GPU, i.e. no GPU if mixed/double precision is requested by the hardware does not support it
2021-10-13 21:15:16 -04:00
50d997526c
a few more MSVC++ tweaks for improved compatibility and fewer warnings
2021-10-06 16:18:21 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
ee594a879b
make use of platform::putenv()
2021-10-04 22:39:43 -04:00
40f683c1a7
use platform functions to handle piping help output to a pager when on a console
2021-10-04 18:14:21 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
...
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
f641b1c659
final chunk of changes to apply utils::logical()
2021-09-23 07:30:40 -04:00
914f035475
a few more converted commands and updates for unit tests
2021-09-21 17:23:41 -04:00
6227396afd
for consistency with utils::logical()
2021-09-21 14:15:23 -04:00
12406b90a1
more iwyu header updates
2021-09-18 21:24:01 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
5a6c1abeed
dead code removal
2021-09-17 22:53:59 -04:00
a71b77c06e
simplify. use utils::strdup() more.
2021-09-17 22:51:59 -04:00
e2b44e89a7
Merge pull request #2927 from akohlmey/docs-update
...
Update documentation for the stable release
2021-09-09 23:03:12 -04:00
a4735628f9
document flags that were missing in the man page and the help message
2021-09-07 19:11:51 -04:00
3f83c8397d
windows needs io.h for _isatty()
2021-09-07 10:21:00 -04:00
6290054e52
forgot to update lammps.cpp
2021-09-03 11:37:03 -04:00
f768b701ee
add -skiprun command line flag that sets a timeout so that run and minimizations loops are skipped
2021-09-03 11:21:42 -04:00
9c2b96286f
print GPU available info only when GPU package is included
2021-08-27 20:32:22 -04:00
e29bd3d157
update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
2021-08-06 14:07:43 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
1dc25b0e10
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
14f0c215eb
make console detection smarter and don't use a pager at all with OpenMPI
2021-05-28 14:09:32 -04:00
a660f286b1
internally forward LAMMPSHOME environment variable, if present, to PYTHONHOME
2021-05-27 12:39:25 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7a8cd4694a
document -mdi flag in help message
2021-05-15 18:12:03 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
a687868c69
finalize available GPU hardware introspection functions
2021-05-10 16:34:27 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
6b04ebd617
Merge branch 'master' into varargs-log-error-functions
2021-04-26 13:27:58 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
65cef12ae2
print compiled in accelerator configuration with ./lmp -h
2021-04-22 16:10:51 -04:00
d3123dd5c3
Feb2021 GPU Package Update - Core LAMMPS Files
2021-02-15 08:37:38 -08:00
6e11dee2f1
Merge branch 'master' into citation-refactor
...
# Conflicts:
# doc/src/fix_bond_react.rst
2021-02-05 13:42:23 -05:00
1da3ba87f4
use -mpicolor flag as documented (and not -mpi). closes #2575
2021-02-02 14:12:46 -05:00
d3c14dcb51
update citation output to more closely resemble what had been proposed
2021-01-08 18:28:29 -05:00
4912cde2ae
initial attempt to refactor the citation logging in LAMMPS
...
this implements the basic features and flow of control.
to be done are the specific texts and the documentation.
2020-12-27 12:14:12 -05:00
96fa85f61c
alternate implementation of pair/only option (for KOKKOS and GPU)
2020-12-17 22:39:36 -05:00
371b1a80e3
add support for '-in none' for multi-partition runs from the library interface
2020-11-19 18:58:21 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
4c51a8ae57
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
9f4a991fc5
move over doxygen comments for a few LAMMPS classes
2020-09-08 16:36:29 -04:00
390c6ba106
rechecking some corefiles with IWYU after the many updates
2020-09-03 15:28:07 -04:00
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
1370090586
Move comm destruction to after modify to leave available for fixes
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Needed in some cases to cleanup asynchronous inter-step transfers.
2020-08-10 15:49:52 -04:00
207232c1a3
avoid illegal free()
2020-07-11 13:12:50 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
...
# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
