e4aa735a68
Merge pull request #395 from timattox/USER-DPD_bugfix
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USER-DPD: a variety of small but important bugfixes
2017-03-07 09:46:40 -07:00
4af6557568
Merge pull request #394 from jaapkroe/kolmogorov-crespi
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Added Kolmogorov-Crespi potential
2017-03-07 09:46:08 -07:00
0798885bdb
Merge pull request #389 from akohlmey/update-agni-potential
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update AGNI potential for Al, reference runs and output and citation
2017-03-07 09:35:31 -07:00
020e75e7ef
Merge pull request #386 from akohlmey/doc-consistentcy
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improve consistency of manual
2017-03-07 09:33:14 -07:00
d6866f1cfd
Merge pull request #376 from v0i0/airebo-bondorderLJ-fixes
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Fixes for PairAIREBO::bondorderLJ
2017-03-07 09:32:30 -07:00
efaa4c6710
new neigh_modify exclude option, other SNAP changes
2017-03-07 09:31:12 -07:00
763a00e8b0
USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple atom types
2017-03-03 09:29:17 -05:00
9a560b9091
USER-DPD bugfix: make atom_vec_dpd work properly with atom_vec_hybrid.
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We were sending too much data during pack_comm_hybrid/unpack_comm_hybrid.
2017-03-01 15:22:28 -05:00
8a0e44db83
updated documentation and ev_tally
2017-03-01 16:13:44 +01:00
1dc78a7e58
USER-DPD: correct off-by-one errors in PairMultiLucyRX::coeff()
2017-02-28 17:45:21 -05:00
7a593c2fc8
USER-DPD: correct off-by-one errors in PairTableRX::coeff()
2017-02-28 14:25:03 -05:00
3ac74a1d69
update lammps.book file for latest doc changes
2017-02-28 11:21:18 -05:00
3605208a45
add a few more missing details for integrating pair style kolmogorov/crespi/z
2017-02-28 11:16:27 -05:00
9b01949cac
make the introduction of the command-by-category list less confusing
2017-02-28 11:05:40 -05:00
323570c920
added jpg for kolmogorov-crespi-z equations and fixed hybrid/overlay check in source
2017-02-28 15:39:01 +01:00
df13a7a003
email added
2017-02-28 15:12:35 +01:00
a1b40b902d
Added Kolmogorov-Crespi potential
2017-02-28 14:59:13 +01:00
2708c86836
fix typos: moleclue -> molecule
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this closes #386
2017-02-27 18:03:18 -05:00
9999f363a1
remove outdated log files, too.
2017-02-24 15:34:59 -05:00
a18b4ef4b0
update AGNI potential for Al, reference runs and output and citation
2017-02-24 15:33:13 -05:00
20a9ffe69d
improve consistency and resolve dead links for USER-CGDNA related doc files
2017-02-21 21:27:34 -05:00
49e83b4348
patch 21Feb17 sync with GHub
2017-02-21 16:07:26 -07:00
6e89ccd522
Merge pull request #385 from akohlmey/collected-small-bugfixes
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collected small bugfixes and updates
2017-02-21 15:59:06 -07:00
53f3df5bfc
Merge pull request #384 from lammps/another_neigh_refactor
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more neighbor list changes, some new options
2017-02-21 15:57:23 -07:00
3dbbea342a
remove a debug print line
2017-02-21 15:57:03 -07:00
b70c670aac
Merge pull request #383 from stanmoore1/rshan_class2_kk
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Kokkos version of class2 bond, angle, dihedral, and improper from Ray Shan
2017-02-21 15:52:10 -07:00
1d17cae407
Merge pull request #382 from timattox/master_kokkos_neigh_bugfix
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neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies
2017-02-21 15:51:35 -07:00
429264a12b
Merge pull request #380 from hheenen/core_shell_documentation
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updated documentation and examples for coreshell
2017-02-21 15:50:53 -07:00
d001a09345
Merge pull request #379 from ndtrung81/pppm-gpu-compute-group-group
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Fixed bugs with pppm/gpu when used with compute group/group
2017-02-21 15:50:28 -07:00
cb9d42da08
Merge pull request #378 from timattox/USER-DPD_ssa_update
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USER-DPD: performance optimizations to ssa_update() in fix_shardlow
2017-02-21 15:50:07 -07:00
7185ec92b3
Merge pull request #377 from stanmoore1/kokkos_update
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Kokkos library update
2017-02-21 15:49:50 -07:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
a88136c3f5
correct a logic bug in fix wall/gran/region
2017-02-17 17:58:24 -05:00
ce20c7ffe9
remove debug code
2017-02-17 12:42:07 -05:00
4a80df3a99
more neighbor list changes, some new options
2017-02-15 16:45:33 -07:00
5f93fad012
Add copymode protection to class2 styles
2017-02-15 13:56:16 -07:00
ccaec315db
Updating docs for Kokkos class2
2017-02-15 13:00:33 -07:00
c6c1852b3b
Fix a few issues with Kokkos class2 files
2017-02-15 12:44:54 -07:00
69a8e19dc5
Add files from Ray Shan for Kokkos version of class2 angle, bond, etc.
2017-02-15 12:29:52 -07:00
928947dcea
neighbor_kokkos.cpp: Don't call grow() on neighbor lists that are copies.
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This corresponds to a bugfix from commit 9161bd98
2017-02-15 11:49:34 -05:00
904609a7a3
Fixed issue with switching function derivative in PairAIREBO::FLJ
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Since we compute dvdw as d vdw / d rij, we have to also compute
dslw as d slw / d rij. Currently, we compute -1/r d slw/d rij,
which leads to incorrect results when the two are later combined.
Alternatively, one could also modify dvdw to be -1/r d vdw/d rij,
which would be a more standard way to do LJ calculations, but this
way seems more consistent.
2017-02-15 16:38:13 +01:00
fc3505fac4
Fixed a number of issues after verifying against the KIM version
2017-02-15 16:37:29 +01:00
48070011d9
update names in example, too
2017-02-14 07:42:36 -05:00
0fb8dacc00
one more Finchham to Fincham change
2017-02-14 07:41:05 -05:00
6b923476b9
updated documentation and examples for coreshell
2017-02-14 13:14:22 +01:00
20806dd86a
Fixed bugs with pppm/gpu when used with compute group/group
2017-02-14 00:26:55 -06:00
90e5ae965d
Add missing flags to Kokkos Makefile
2017-02-13 11:19:46 -07:00
15008c9d18
USER-DPD: performance optimizations to ssa_update() in fix_shardlow
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Overall improvements range from 2% to 18% on our benchmarks
1) Newton has to be turned on for SSA, so remove those conditionals
2) Rework the math in ssa_update() to eliminate many ops and temporaries
3) Split ssa_update() into two versions, based on DPD vs. DPDE
4) Reorder code in ssa_update_*() to reduce register pressure
2017-02-13 13:11:19 -05:00
33af7ab248
Remove merge line
2017-02-13 10:59:22 -07:00
8f9b2aca06
Removing unused files in Kokkos lib
2017-02-13 10:53:51 -07:00
