8c2d38c7e9
Remove non-existent function in reaxc_forces_omp
2017-11-30 09:13:03 -07:00
e3b961b622
Improve performance of PairReaxCKokkos
2017-11-30 09:10:39 -07:00
ee9ba99cde
Fix some bugs in pair_reaxc_kokkos
2017-11-29 11:11:20 -07:00
41202c3627
Turn atomics back on for some views in pair_reaxc_kokkos
2017-11-28 16:28:17 -07:00
54f2493018
Added ReductionView to Kokkos ReaxFF
2017-11-28 14:53:44 -07:00
5647522906
various small cosmetic adjustments to increase conformance with LAMMPS programming conventions
2017-11-28 12:34:23 -05:00
fa6fc947f2
fix issues in FixNeighHistory and FixNeighHistoryOMP reported in https://sourceforge.net/p/lammps/mailman/message/36138319/
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This supersedes and closes PR #734
2017-11-28 11:28:15 -05:00
5770a20e2c
added ExTeP to USER-MISC
2017-11-27 21:16:51 +01:00
a111cf640a
BUG: Proper handling of bigint data. Corrects behavior when compiled with LAMMPS_BIGBIG.
2017-11-26 22:35:56 +01:00
e755a8339d
BUG: openfile is called multiple times, second call stopped code with 'at keyword requires use of append yes'
2017-11-26 22:31:47 +01:00
f7f6a15ac0
MAINT: Removed superfluous code.
2017-11-26 22:31:47 +01:00
36b7aa73aa
MAINT: Use proper data type for bigint when defining NetCDF file.
2017-11-26 22:31:47 +01:00
9a5723123f
Set peratom_freq in fix ave/chunk
2017-11-21 23:43:52 -08:00
5ba80662c3
Undid the removal of rad in pair_yukawa.
2017-11-17 15:07:59 -05:00
8e5d4fa891
Added a KOKKOS-enabled Yukawa pair style.
2017-11-17 14:12:16 -05:00
e55c90cc44
Moved rerun bug fix to individual affected styles
2017-11-14 14:01:07 -05:00
751465aad3
Merge branch 'master' into cluster-fragment-aggregate-fixes
2017-11-13 14:32:26 -05:00
f2dc764d1d
Merge pull request #723 from lammps/replicate_bbox
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Add bounding box to Replicate command
2017-11-13 09:01:38 -07:00
c4c59b909e
Merge pull request #716 from akohlmey/collected-small-changes
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Collected small changes and bugfixes for next patch
2017-11-13 09:00:26 -07:00
e2e21f0661
Merge pull request #714 from Pakketeretet2/user-manifold-plane-wiggle-fix
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User manifold plane wiggle fix
2017-11-13 08:59:40 -07:00
a97553a92e
Merge pull request #709 from abbatux/patch-1
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Update pair_smd_tlsph.cpp
2017-11-13 08:58:29 -07:00
a085ee0c55
Always build occasional lists on first step
2017-11-13 04:53:16 -05:00
c16b7a3273
Multiple run fix for cluster/aggregate computes
2017-11-12 15:57:53 -05:00
858065029d
Reverse communication compute fragment/aggregate
2017-11-12 15:57:02 -05:00
40e776ebc6
Remove OpenMP from KOKKOS_DEVICES in Kokkos CUDA Makefiles since normally this doesn't improve performance
2017-11-10 09:55:11 -07:00
f043212511
USER-DPD: fix a segfault when using constant temperature (DPD vs. DPDE)
2017-11-07 13:57:29 -06:00
4342bcdafc
Fix CUDA issue in USER-DPD/random_external_state.h
2017-11-07 09:17:58 -07:00
2e40c00995
add option to the print command to also print to the global universe screen and logfile
2017-11-07 10:00:57 -05:00
f39c6213e1
Change path to nvcc_wrapper
2017-11-06 13:50:16 -07:00
e337db4059
Replicate bbox from Chris Knight
2017-11-06 11:31:43 -07:00
0f971bf07c
print name of unknown or incorrect variable in error message
2017-11-06 10:41:32 -05:00
5a8c5eb479
provide last input command line with error->one() output
2017-11-06 10:41:01 -05:00
b34000a5e1
make *_gpu_reinit() functions consistent in returning void. correct prototypes in src/GPU, too.
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this supersedes and closes #719
2017-11-04 02:49:22 -04:00
279339ebd0
Remove the now unused AIRct_ssa[] array from the NeighList class.
2017-11-03 13:42:36 -05:00
605fe53c07
USER-DPD: make the kokkos and non-kokkos fix_shardlow match more closely
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This was accomplished with several key changes:
1) Modified fix_shardlow's control flow to match fix_shardlow_kokkos so
that random numbers are pulled fromn the RNGs in exactly the same order.
2) Created random_external_state.h, a simplified version of the Kokkos
random number generator that keeps its state variables external to itself.
Thus it can be used both with and without Kokkos enabled, as long as the
caller stores and passes in the required state variable.
3) Replaced all references to random_mars.h and Kokkos_Random.hpp code in
the fix_shardlow* files with calls to the random_external_state.h code,
guaranteeing that fix_shardlow* is using an identical RNG in all cases.
Result: most (56 of 61) of our internal tests now generate the same results
with kokkos turned on or off. Four cases still differ due to what appear
to be vectorization caused rounding differences, and the fifth case
appears to be something triggered by the kokkos "atom_style hybrid" code.
2017-11-03 12:51:37 -05:00
f4d0aa3393
correct cut-n-paste bug reported by Massimo Pica Ciamarra on lammps-users
2017-10-27 11:25:57 -04:00
99a6c6edb4
Fixed a typo in manifold plane wiggle.
2017-10-26 12:33:16 -04:00
a26ffc7ff7
Reset plane wiggle in master.
2017-10-26 12:32:30 -04:00
b002e071e7
Reset some files back to upstream.
2017-10-26 12:31:30 -04:00
e79cd6c62c
Moved some stuff around.
2017-10-26 12:25:55 -04:00
b63acf6843
Added the UFM files (doc/src - lib/gpu - src)
2017-10-24 11:11:10 -02:00
41c25877e8
Update smd_material_models.cpp
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The pressure pFinal using ShockEOS() was of the wrong sign when Gamma = 0.
2017-10-24 11:04:11 +11:00
39df9f5d94
patch 23Oct17
2017-10-23 16:07:21 -06:00
0148c2ac81
updated neighbor list history processing for USER-OMP
2017-10-23 14:12:19 -04:00
253a17b6d0
Update pair_smd_tlsph.cpp
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Correction of a typo in the computation of LAME_LAMBDA.
2017-10-23 12:45:58 +11:00
ce78f6943d
Merge pull request #705 from akohlmey/fix_rigid_bugfix
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fix segfault bug in fix rigid/small found by regression testing
2017-10-20 17:01:50 -06:00
998aedc6c1
Merge pull request #670 from vishalkenchan/pair_style/coul_wolf_cs
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add coul/wolf/cs and born/coul/wolf/cs pair styles for CORESHELL package
2017-10-20 16:09:33 -06:00
0a02c3c78c
fix segfault bug for in fix rigid/small found by regression testing
2017-10-20 16:56:06 -04:00
aaf5e87c84
Merge pull request #703 from akohlmey/custom-rigid-body-generation
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Allow rigid body generation from custom properties
2017-10-20 14:08:15 -06:00
2d0f5e277c
Merge pull request #704 from akohlmey/bond-gromos-bugfix
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Compute energy correctly for bond style gromos
2017-10-20 14:06:35 -06:00
