81a2db8a0c
17Dec16 patch
2016-12-16 11:36:54 -07:00
0a176841e7
extra python_wrapper change needed for last patch
2016-12-16 11:35:42 -07:00
3027ac9250
patch 16Dec16
2016-12-16 10:30:57 -07:00
fc54ab5cea
Merge pull request #301 from akohlmey/corrections-and-bugfixes
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Collected corrections and bugfixes
2016-12-16 10:25:29 -07:00
e364b80724
added length keyword to python command
2016-12-16 10:24:25 -07:00
830c9e8661
Merge branch 'USER-DPD_internal_energy' of https://github.com/timattox/lammps_USER-DPD into corrections-and-bugfixes
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This closes #303
2016-12-16 11:22:25 -05:00
4907b29ad2
Merge branch 'USER-DPD_bugfixes' of https://github.com/timattox/lammps_USER-DPD into corrections-and-bugfixes
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This closes #302
2016-12-16 11:21:15 -05:00
eff7238ff2
USER-DPD: fix_eos*: partition all internal energy into the uMech term only
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This makes our results more closely match a vetted serial implementation.
NOTE: This does make the output different from any previous versions.
Patch by Jim Larentzos. Applied by Tim Mattox.
2016-12-16 10:25:12 -05:00
126fb22e93
USER-DPD: Fix #define typo in pair_multi_lucy.h and pair_multi_lucy_rx.h
2016-12-16 10:08:30 -05:00
0a90492c44
USER-DPD: Update the header files to properly document all error statements
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Patch by Jim Larentzos. Applied by Tim Mattox.
2016-12-15 17:39:15 -05:00
fed629c23e
USER-DPD: Bugfix for fix_rx and fix_eos_table_rx to handle restart files.
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Patch by Jim Larentzos. Applied by Tim Mattox.
2016-12-15 17:10:13 -05:00
925481c3f4
USER-DPD: Fix hard-wall force interaction bug, and ensure fraction is >= 0
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pair_exp6_rx.cpp patch by Jim Larentzos. Applied by Tim Mattox.
2016-12-15 16:46:25 -05:00
da2ad5b6e0
update FixIntel code for new neighbor list code
2016-12-14 15:51:12 -05:00
bfcab72268
restore change to make -DLAMMPS_MEMALIGN=64 default when USER-INTEL package is installed (which requires it)
2016-12-14 15:24:55 -05:00
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
