f509f133af
patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package updates
2016-12-13 17:14:28 -07:00
624c57e9da
Merge pull request #185 from akohlmey/new-neighbor
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New neighbor list code with updates for USER-OMP and USER-DPD
2016-12-13 16:24:41 -07:00
f3b355bcbe
Merge pull request #298 from akohlmey/collected-small-fixes
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Collected small fixes
2016-12-13 16:23:23 -07:00
ae5764beac
added functionity to lib interface
2016-12-13 16:22:17 -07:00
fda43c00fd
add deleted file in package to purge list
2016-12-12 13:22:54 -05:00
b34be30be6
Merge pull request #53 from stanmoore1/new-neighbor
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New neighbor Kokkos
2016-12-12 13:18:03 -05:00
13b6196b82
Fixing Kokkos compile error
2016-12-12 10:47:39 -07:00
baf55c90f4
Whitespace change
2016-12-12 09:25:41 -07:00
770f5d0bf7
Whitespace change
2016-12-12 09:24:37 -07:00
a31b00965a
Updating to master
2016-12-12 09:18:20 -07:00
a5e46e3e6a
Merging
2016-12-09 16:20:42 -07:00
31be0da590
Merging pull request
2016-12-09 16:17:35 -07:00
0f3b2544a1
Merge pull request #1 from timattox/new-neighbor
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USER-DPD workaround for neighbor list issues
2016-12-09 16:08:31 -07:00
586514e05c
Merge branch 'new-neighbor' into new-neighbor
2016-12-09 16:08:08 -07:00
43c459ba56
More changes for Kokkos neighbor
2016-12-09 15:56:55 -07:00
b5c3d2f66c
Merge pull request #52 from timattox/new-neighbor
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USER-DPD workaround for neighbor list issues
2016-12-09 17:51:35 -05:00
5187cb97e5
USER-DPD: Make fix_shardlow request its own SSA-specific neighbor list,
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instead of having pair_dpd_fdt* make the SSA-neighbor list request for it.
Forces an "extra" list to be built, but now skip lists work properly.
Maybe we can detect if skip lists won't be used, and squash the extra list.
2016-12-09 15:42:27 -06:00
eff503e56c
Prevent neighbor list copies between SSA and non-SSA neighbor list requests.
2016-12-09 15:39:46 -06:00
cdcebab3bd
make the output of the %CPU/OpenMP threads line consistent with compiling in OpenMP support, not having USER-OMP installed
2016-12-09 14:43:56 -05:00
ddf678da51
make fix gcmc command overview consistent
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this closes #296
2016-12-09 14:30:27 -05:00
435421301b
Small tweaks to Kokkos neighbor
2016-12-09 08:37:01 -07:00
9b48c49f83
Removing used Kokkos file
2016-12-08 09:18:55 -07:00
d3d5ac17bf
Fixed small typos in doc
2016-12-07 19:37:51 -08:00
8318c67816
Kokkos neighbor refactor
2016-12-07 13:00:27 -07:00
7c61dbf5e2
Merge branch 'new-neighbor' of github.com:akohlmey/lammps into new-neighbor
2016-12-07 13:43:04 -05:00
39a12b15d7
Merge branch 'master' into new-neighbor
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Resolved Conflicts:
src/Purge.list
src/neigh_derive.cpp
2016-12-07 13:40:14 -05:00
fb3f597f41
30Nov16 patch
2016-11-30 14:04:41 -07:00
d14814ae2e
Merge pull request #289 from akohlmey/collected-updates-and-bugfixes
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Collected updates and bugfixes
2016-11-30 14:02:41 -07:00
beb5a30f67
new compute global/atom command, also bug fix for descending dump sorts
2016-11-30 14:01:27 -07:00
7ddb6670c0
fix typo
2016-11-30 00:12:35 -05:00
789e62388f
simplify code
2016-11-29 09:03:53 -05:00
7d098bff90
update format
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(cherry picked from commit 2597185afb
2016-11-29 09:01:36 -05:00
1d970d3cdf
dihedral_nharmonic: added writing coefficient by write_data
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(cherry picked from commit 618f5c6aa5
2016-11-29 09:01:36 -05:00
42d430168b
fix typo in compute cluster/atom docs
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this closes #292
2016-11-29 07:24:09 -05:00
5ff5bc2a6c
avoid issues detected by coverity scan
2016-11-28 21:34:35 -05:00
02ae2d218a
correct broken link to USER-SMD docs PDF
2016-11-28 11:34:22 -05:00
470908fc93
explicitly disallow dynamic groups with compute rdf
2016-11-24 05:46:15 -05:00
6759630c16
bug fix for dump sort in descending order
2016-11-23 17:08:36 -07:00
87781771ba
fix typo and USER-OMP support omission
2016-11-23 09:02:32 -05:00
df46b9aa38
rename compute pressure/grem to compute PRESSURE/GREM
2016-11-22 15:25:59 -05:00
647c6f00ce
Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into collected-updates-and-bugfixes
2016-11-22 14:51:19 -05:00
237307eda2
small typo and changes
2016-11-22 12:16:00 -05:00
d58dd4f159
bugfix when parsing mpirun
2016-11-22 12:13:20 -05:00
ae70f1090f
added readme for grem examples
2016-11-22 12:05:14 -05:00
59d100ab57
final prep for 22Nov patch
2016-11-22 09:23:02 -07:00
61e71d23ed
Merge pull request #288 from akohlmey/moltemplate-1.40
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update bundled version of moltemplate to v1.40
2016-11-22 08:51:11 -07:00
b6f2f0e6e9
Merge pull request #287 from rbberger/pylammps/docs
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Created PyLammps documentation
2016-11-22 08:50:29 -07:00
ff0441ac16
Merge pull request #286 from akohlmey/small-fixes-and-updates
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Collected small fixes and updates
2016-11-22 08:49:46 -07:00
41907d3110
Merge pull request #285 from akohlmey/fix-ipi-update
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update for fix ipi from michele ceriotti
2016-11-22 08:48:27 -07:00
b95f255af4
small changes to temper/grem commands
2016-11-22 08:47:44 -07:00
