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
...
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
62ee8d41f3
get rid of local buffers and snprinf()
2020-06-04 16:41:24 -04:00
ad15385f4c
convert code in Info to use {fmt} and string
2020-06-04 15:21:57 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
1930a8fd00
make some more use of {fmt} in lammps.cpp
2020-05-27 05:29:42 -04:00
dd61ac80f7
simplify lammps.cpp using {fmt} and utils::logmesg()
2020-05-27 04:52:21 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
876032b762
refactor MPI library info query so it can be added to -help flag output
2019-12-11 05:33:16 -05:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
6580700943
print C++ standard in use message with help page and "info config" command
2019-10-03 17:21:20 +02:00
5dba4b66c8
add warning banner to the LAMMPS output and refer to the C++11 issue on github
2019-09-18 16:56:14 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
2443c8ad13
reduce IWYU warnings for lammps.cpp
2019-07-01 09:14:22 -04:00
44372f5236
more fixes for USER-OMP
2019-06-30 23:12:08 -04:00
78af594381
fix typos. restore compilation of LAMMPS class implementation with OpenMP
2019-06-30 22:45:41 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
932f052cbf
more header cleanup
2019-06-27 20:52:23 -04:00
17602b4c26
some more include file cleanup.
...
include cstdlib where functions like atoi() are used
remove unneeded include statements from headers
2019-06-27 01:02:17 -04:00
