100231bba8
ENH: Enable multi file writes.
2017-10-01 14:21:09 +02:00
84378f8ae2
MAINT: Renamed _put_var1_x to _put_var1_bigint
2017-10-01 14:05:12 +02:00
6e342d2e45
MAINT: bigint (int64) maps onto either long or long long, depending on platform. Automatically choose the correct one.
2017-10-01 14:03:52 +02:00
091d058090
Fix typo
2017-09-30 17:44:15 -04:00
4c71beb024
cleanup/simplification of compilation for fix phonon analysis tool "phana"
...
- include the used tricubic functions directly as static functions
- silence compiler warnings
- define f2c.h imported data types directly or use C equivalents
- since the direct LAPACK API was called and not cLAPACK, declare LAPACK interface and depend only on LAPACK
- add proper dependencies
- disable automatic minor version number generation. step version manually.
- comment out optional spglib functionality by default
2017-09-30 12:12:15 -04:00
a86572f4fc
Reduce memory churn in Kokkos package
2017-09-29 16:20:19 -06:00
9f2740b7f1
Partially revert 01d0a5c, avoid atomics, safe because of the while loop. Worst case is the resize will happen again because max wasn't accurate
2017-09-29 13:41:35 -06:00
d7aac2fed5
Add sync/modify to nbin_kokkos
2017-09-29 13:26:02 -06:00
d898afaafb
use <> for system includes not ""
2017-09-29 09:19:38 -04:00
23e283f135
Fixed proper deletion of fixes if fix is NULL
2017-09-27 16:20:07 +02:00
de45fa6e71
correct bogus links in LATTE docs
2017-09-26 18:25:37 -04:00
bfdc4acb8b
add missing entry for pdf version of manual
2017-09-26 16:53:36 -04:00
fd3ecd0481
fix typo in formatting
2017-09-26 16:52:24 -04:00
8bba6d3e8c
correct formatting and broken/colliding link issues with LATTE package related documentation
2017-09-26 16:52:10 -04:00
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
e6969002ce
having plain filelink instead of filelink.o confuses KOKKOS linking with nvcc
2017-09-25 19:37:37 -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
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
d6316c40d9
cmake: fix build with system latte
2017-09-22 15:36:14 -06:00
bcde318ccb
Merge pull request #659 from stanmoore1/kk_border_comm
...
Enhance Kokkos communication logic
2017-09-22 13:47:44 -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
5e35ab251b
fixed sucrose
2017-09-20 17:11:49 -06:00
d708e34ba6
cmake: download/build latte if not found
2017-09-20 12:01:26 -06:00
638b91bf74
Merge pull request #657 from lammps/snap-potentials
...
new SNAP potentials and examples
2017-09-20 09:34:51 -06:00
ad25a95297
whitespace cleanup
2017-09-20 11:13:13 -04:00
e7d042ba1a
convert DOS/Windows CR-LF line endings to native format
2017-09-20 11:12:58 -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
...
Some small kokkos makefile updates
2017-09-20 08:40:20 -06:00
59d2e13d48
add .gitignore and add Makefile.lammps.* symlinks to stay consistent with other libraries
2017-09-19 19:06:02 -04:00
76d93f21dd
add fix latte command to doc pages
2017-09-19 16:55:08 -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
be96486d66
compile all objects in the GPU library with -fPIC for building shared object
2017-09-19 11:24:48 -04:00
48dd824b26
ignore generated header files with OpenCL kernels
2017-09-19 11:24:38 -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
