15853a0e38
Merge pull request #676 from stanmoore1/kokkos_reverse_comm
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Add Kokkos threaded reverse communication
2017-10-05 17:08:49 -06:00
bd17ee5df7
Merge pull request #675 from wesbarnett/master
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cmake: Add -restrict for Intel compilers
2017-10-05 17:08:35 -06:00
a9b7ff1154
Merge pull request #679 from stanmoore1/kk_reax_comm
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ReaxC optimizations
2017-10-05 17:08:17 -06:00
0dd7ba26c0
Merge pull request #672 from akohlmey/phana-w-tricubic
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Streamline compilation of "phana" tool for fix phonon
2017-10-05 17:01:37 -06:00
7a90eef527
Merge pull request #668 from ovilab/modify_deallocation_fix
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Fixed proper deletion of fixes if fix is NULL
2017-10-05 17:00:10 -06:00
5d0626e50e
Merge pull request #665 from akohlmey/collected-small-fixes
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Collected small fixes
2017-10-05 16:58:49 -06:00
4b7ca0383a
Merge pull request #664 from timattox/kokkos_atom2bin
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Kokkos atom2bin
2017-10-05 16:58:16 -06:00
0ed987dc61
Merge pull request #663 from jdevemy/master
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Authorize hybrid/overlay for fix srp
2017-10-05 16:56:20 -06:00
55a3fdca80
Merge pull request #660 from junghans/latte_fix
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cmake: fix build with system latte
2017-10-05 16:55:22 -06:00
e0efdd50fa
Switch to classic comm if ghost_velocity. The check_forward and check_reverse tests aren't necessary because the fix/pair/etc. comm is done in a separate routine.
2017-10-05 15:47:46 -06:00
44d2e8ff74
Add pre_reverse to verlet_kokkos and comment out timer
2017-10-05 15:28:35 -06:00
6bf2c60c07
Fix issues in Kokkos comm
2017-10-05 14:58:05 -06:00
eecd2fbaee
Remove hardcoded value in fix_qeq_reax
2017-10-05 11:23:31 -06:00
2b0bfcb10f
Fix memory leak in pair_reaxc_kokkos
2017-10-05 10:35:09 -06:00
3653f40120
Reduce unnecessary communication in fix_qeq_reax
2017-10-04 12:10:13 -06:00
bda0ee3aa1
Destroy unneeded fix in pair_reaxc_kokkos
2017-10-04 12:06:03 -06:00
c522b1b7a9
add call to fftw_cleanup() before exiting to avoid bogus leak reports when compiling with FFTW v3.x
2017-10-04 00:22:56 -04:00
2876baafd0
Use -restrict whenever Intel is used, no matter the package
2017-10-03 13:08:56 -04:00
ca032f21fb
Add Kokkos threaded reverse comm option
2017-10-03 10:14:24 -06:00
197f082784
cmake: Add -restrict for Intel compilers for some packages
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Some packages (USER-OMP, OPT, and USER-INTEL) require the -restrict
flag when using the Intel compiler.
2017-10-03 11:28:33 -04:00
8d384b9149
whitespace cleanup
2017-10-02 15:03:48 -04:00
529eeb6039
Reduce GPU data transfer
2017-10-02 09:31:39 -06:00
091d058090
Fix typo
2017-09-30 17:44:15 -04:00
4c71beb024
cleanup/simplification of compilation for fix phonon analysis tool "phana"
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- 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
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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
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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
