1a29048940
Merge pull request #531 from ohenrich/user-cgdna
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Affiliation Update for USER-CGDNA
2017-06-15 08:54:52 -06:00
0a6b3f8790
Merge pull request #527 from dstelter92/master
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Added compute_scalar to fix_grem
2017-06-15 08:54:22 -06:00
7227bc415d
Merge pull request #526 from andeplane/vashishta_gpu
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Implemented pair style vashishta in GPU package
2017-06-15 08:52:13 -06:00
a4bc233d86
Merge pull request #525 from akohlmey/user-tally-refactor
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Refactoring of USER-TALLY computes to handle sparse/hybrid system for many processors plus bugfixes
2017-06-15 08:51:24 -06:00
5c5b4ffadb
Merge pull request #522 from akohlmey/tip4p-cleanup-refactor
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Refactor and bugfix for some TIP4P pair styles
2017-06-15 08:48:52 -06:00
30177c4eae
Merge pull request #521 from pastewka/17_dump_nc
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Updated NetCDF dump style (dump netcdf)
2017-06-15 08:47:29 -06:00
178eff237b
Merge pull request #520 from stanmoore1/kokkos_update
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Kokkos library update to v2.03.05
2017-06-15 08:47:09 -06:00
576b7f1d97
Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
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Some extensions/cleanup in USER-MANIFOLD
2017-06-15 08:46:55 -06:00
86369fec6b
Merge pull request #517 from akohlmey/select-rigid-reinit-option
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Add `reinit` keyword to rigid body fixes
2017-06-15 08:46:29 -06:00
79341ac5d1
Merge pull request #516 from akohlmey/check-rigid-overlap
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Implement check whether commands or styles try to change cached properties in rigid body integrators
2017-06-15 08:44:05 -06:00
66945294a9
Merge pull request #515 from stanmoore1/remove_fences
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Remove unnecessary thread fences in Kokkos package
2017-06-15 08:40:43 -06:00
9a7207e34c
Merge pull request #511 from akohlmey/add-compute-cnp
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Integrate compute cnp/atom contributed by Paulo Branicio (USC)
2017-06-15 08:38:05 -06:00
d41c617d1d
Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp
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add "atomonly" optimized neighbor list build styles to USER-OMP
2017-06-15 08:24:44 -06:00
1ec9e588ff
Merge pull request #504 from andeplane/hexorder_fix
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Using correct ndegree instead of nnn
2017-06-15 08:24:25 -06:00
3c7417fb59
Merge pull request #497 from lammps/add-user-reaxc-omp
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Add USER-OMP compatible OpenMP support to USER-REAXC
2017-06-15 08:24:03 -06:00
34cfc7bd51
Merge pull request #490 from EmileMaras/NEB-Change
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added several features to the NEB
2017-06-15 08:23:04 -06:00
c98bb7fa5f
Corrected minor bug in utility script
2017-06-15 12:57:44 +01:00
77ca68a2b4
Changed affiliation
2017-06-15 12:52:19 +01:00
e7634a44f4
updated thermo_modify in example
2017-06-14 13:11:54 -04:00
3214d639aa
removed unneeded .gitignore
2017-06-14 12:26:52 -04:00
0ad66ecb89
Added compute_scalar to fix_grem for easier output managment, updated example to show use
2017-06-14 12:18:22 -04:00
e139a7fd45
Updated docs for vashishta/gpu
2017-06-14 13:52:03 +02:00
d7646aeeed
Fixed opencl error
2017-06-14 12:03:47 +02:00
5f9341813d
Removed debug output
2017-06-14 10:57:54 +02:00
8441307185
Removed non-general CUDA-dir in makefile
2017-06-14 10:28:46 +02:00
720af5c360
Added vashishta to OpenCL makefile
2017-06-14 10:27:52 +02:00
eeff0b8633
Added vashishta GPU package for NVidia
2017-06-14 10:24:16 +02:00
32b967ed9c
add rigid body overlap warnings to change_box and delete_atoms
2017-06-13 16:26:49 -04:00
11751521e7
remove dead code
2017-06-12 22:49:31 -04:00
7a05d87f7c
update USER-TALLY examples
2017-06-12 22:20:36 -04:00
b01143102d
refactoring of USER-TALLY computes to handle sparse and hybrid systems
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with sparse and hybrid systems, Pair::ev_tally() may not be called on
every processor and thus the computes in USER-TALLY may hang during
reverse communication because of the error->all() call after checking
whether callback from Pair::ev_tally() has been called at least once.
To address this cleanly, a second callback function needs to be added,
which is run during Pair::ev_setup() and will now handle all memory
re-allocation and clearing of accumulators, just like it is done for
regular tallied data.
2017-06-12 22:12:12 -04:00
e530ba46f4
cleanup and bugfix for compute heat/flux/tally
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- make heatj a pointer instead of a static array
- fix memory leaks for eatom, stress
- simplify and streamline computation
2017-06-12 21:46:00 -04:00
420db44596
print incompatible pair style warnings in USER-TALLY only on MPI rank 0
2017-06-12 20:05:15 -04:00
8f18c284d3
add crude check to print warning when using compute cnp/atom on multi-type system
2017-06-10 17:08:07 -04:00
06915162b0
whitespace cleanup
2017-06-10 16:56:54 -04:00
a849f35dcd
adjust compute cnp/atom to match the documentation. need to skip atoms not in compute group.
2017-06-10 16:55:42 -04:00
4c69bbcf5c
apply rigid body check to displace_atoms command
2017-06-10 11:37:54 -04:00
2f6bbcfbbc
output detailed multi-thread performance data only with "timer full"
2017-06-09 15:11:40 -04:00
2686b7f830
simplify compatibility check for fix reax/c/bonds with pair styles
2017-06-09 14:39:52 -04:00
d3a863e7af
when identifying molecules/clusters fall back to unfiltered coordinates for ghost atoms
2017-06-09 14:35:12 -04:00
64e8000720
expand error message requiring a reax/c derived pair style
2017-06-09 11:42:35 -04:00
c160d0cd5e
fix reax/c/species/omp doesn't is not needed anymore
2017-06-09 11:04:11 -04:00
9222278fb5
match reax/c pair style variants against prefix and not full name
2017-06-09 11:00:16 -04:00
bdf03757e6
MAINT: Simplified GPL headers.
2017-06-08 23:20:21 +02:00
c81bc108f9
DOC: Updated dump_modify and dump netcdf documentation.
2017-06-08 23:19:38 +02:00
10d2e7c380
MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.
2017-06-08 23:18:54 +02:00
bd83c7c7f9
MAINT: Updated contact data and fixed typos.
2017-06-08 23:02:22 +02:00
d51cee1b82
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file (for parallel NetCDF/MPIIO variant).
2017-06-08 22:58:27 +02:00
be476c9e1d
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file.
2017-06-08 22:43:10 +02:00
00ce15d043
Remove tpls dir
2017-06-08 10:43:19 -06:00
