67e48264d9
Update fix_rhok.cpp
2017-09-28 16:02:20 +02:00
4e1eeca869
Update fix_rhok.cpp
2017-09-28 16:02:00 +02:00
2fda041972
Update fix_rhok.cpp
2017-09-28 16:00:16 +02:00
34c1adb4dd
Merge https://github.com/lammps/lammps
2017-09-28 12:28:58 +02:00
23e283f135
Fixed proper deletion of fixes if fix is NULL
2017-09-27 16:20:07 +02:00
53e4ee4f2d
need to re-init timers after initial setup
2017-09-25 23:20:42 -04:00
b60cff7e77
USER-OMP package depends on USER-DRUDE
2017-09-25 23:15:49 -04:00
38530415c8
-ltbbmalloc is required
2017-09-25 20:03:53 -04:00
0573aaa6da
update src/.gitignore for LATTE package
2017-09-25 19:37:55 -04:00
0448bc9caf
Merged stuff.
2017-09-25 18:31:32 -04:00
836a6d292c
whitespace fixes, silence compiler warning about too few format specifiers
2017-09-25 16:31:39 -04:00
32e0de7a67
first pass at implementing atom2bin for KOKKOS neighbor lists
2017-09-25 14:06:20 -05:00
789812ec3d
KOKKOS: minor typo fix
2017-09-25 14:06:20 -05:00
88a882b457
Added reference to fix rhok implimentation
2017-09-25 18:59:23 +02:00
4beccf508f
Move fix to USER-MISH
2017-09-25 18:35:53 +02:00
78a486c0fd
Authorize hybrid/overlay for fix srp
2017-09-25 16:18:08 +02:00
f2c1172741
patch 22Sep17
2017-09-22 15:46:34 -06:00
3ed39ca844
Make Kokkos comm give warning and switch to classic comm instead of erroring out
2017-09-22 13:03:24 -06:00
ee487ef4aa
Merge pull request #652 from junghans/latte
...
Add LATTE fix
2017-09-22 10:32:19 -06:00
a8ae886667
update fix latte examples and virial
2017-09-21 10:40:54 -06:00
fe8244c1c2
Rename fix
2017-09-21 16:49:46 +02:00
9a9af2ca5e
Delete README
2017-09-21 13:58:51 +02:00
491d5f3410
Added USER-PINNING package
2017-09-21 11:38:59 +02:00
ad25a95297
whitespace cleanup
2017-09-20 11:13:13 -04:00
dd49d54889
new SNAP potentials and examples
2017-09-20 08:54:30 -06:00
fbaa7ab8fa
Merge pull request #655 from akohlmey/fixes-for-patch
...
collected small bugfixes for the next patch release
2017-09-20 08:51:47 -06:00
2e9803efb3
Merge pull request #645 from akohlmey/kokkos-makefile-updates
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Some small kokkos makefile updates
2017-09-20 08:40:20 -06:00
ac897ea645
LATTE package doc update and some small code changes
2017-09-19 16:27:25 -06:00
19f1f3a3e0
correct USER-INTEL installer script for verlet_lrt_intel files
2017-09-19 11:48:27 -04:00
cdb6ec7419
reverse the pre-processor logic of the LRT mode define
...
with this change, the USER-INTEL package can be installed and
compiled without having to alter makefiles for adding -lpthread.
All "intel optimized" makefiles have been updated to have the
LRT feature enabled. This change will allow us to include the
USER-INTEL package in several automated testing configurations
and thus allows to detect incompatibilities and compilation issus faster.
2017-09-19 11:24:05 -04:00
aad8cd10ff
allow fix viscous to be used with dynamic groups
2017-09-18 18:08:57 -04:00
1ac90815f3
fix external only needs to collect virial in case it is requested
2017-09-17 23:59:34 -04:00
5f1842829e
activate virial contribution in fix lb/rigid/pc/sphere by default and protect virial computation with evflag
2017-09-17 21:10:41 -04:00
66130f5557
whether virial contributions from fixes are included depend on thermo_virial, not virial_flag.
2017-09-17 20:50:22 -04:00
388eab5eeb
correctly initialize thermo_virial in fix poems and protect access to vflag_XXX by checking for evflag !=0
2017-09-17 20:49:41 -04:00
a500048c9c
remove bogus version of temper/npt command
2017-09-17 19:25:22 -04:00
b4ecad7fbf
remove another couple of purge items from long ago
2017-09-17 19:22:43 -04:00
b5894e2190
automatically call 'make purge' before calling 'make package-update' or 'make package-overwrite'
2017-09-17 19:19:45 -04:00
6f1935ea40
correct embarrassing typo
...
this always happens after too much exposure to fortran codes. :-(
2017-09-15 21:58:47 -04:00
cc2a53a8da
Merge branch 'exaalt' of gitlab.com:exaalt/lammps into latte
2017-09-15 17:43:48 -06:00
d614d56c34
Merge branch 'exaalt' of gitlab.com:exaalt/lammps into exaalt
2017-09-15 17:41:02 -06:00
39daf3c6f6
added fix_latte.txt
2017-09-15 17:40:34 -06:00
17aeccf19f
Merge remote-tracking branch 'origin/master' into latte
2017-09-15 16:18:13 -06:00
d101fe3e79
Merge pull request #649 from akohlmey/fix-virial-aidan
...
Add support for selected fixes to optionally contribute to the virial
2017-09-15 15:25:09 -06:00
99e5dc7104
add support for fix_modify virial yes to fix smd
2017-09-15 01:21:16 -04:00
2cd7cbd964
correct cut-n-paste error, add docs
2017-09-15 00:54:19 -04:00
8776b81033
add virial support to fix addforce
2017-09-15 00:46:18 -04:00
da7776f818
Bugfix for the limit keyword
2017-09-14 11:00:55 +02:00
e196a2b9e5
import changes to various fixes by aidan to include virial contributions
2017-09-11 22:24:06 -04:00
cb19ef547e
update src/.gitignore
2017-09-11 22:00:58 -04:00
