c301d70333
USER-DPD: update example input and output (see commits 3faa57 and eff7238)
2016-12-22 17:32:41 -05:00
781daad2a0
USER-DPD: update documentation for changes in commit 3faa57
2016-12-22 17:31:17 -05:00
3faa57a413
USER-DPD: Several updates to *_rx files:
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1) Added MY_EPSILON to handle machine precision checks
2) Removed error checks for DPD-RX; enabled use with DPD-E simulations
3) Expanded the EOS functional form to allow corrections
in the thermo file or on the command line
4) Updated naming convention from fraction to mixWtSite*
5) Changed the name of getParams() method to getMixingWeights()
6) getMixingWeights() now handles fractional and molecular weighting
7) Added optional argument (fractional or molecular) to pair_style command
8) Added argument to specify the exp6 parameter scaling method
NOTE: Requires additional arguments in the pair coefficients,
thus command line areguments are NOT backward-compatible.
2016-12-22 17:15:09 -05:00
fa435fb514
USER-DPD: remove unused variable, and convert some constants to MY_EPSILON
2016-12-22 17:05:49 -05:00
ba96fcc15a
USER-DPD: update reference output to reflect changes from commit eff7238
2016-12-22 16:21:05 -05:00
62dea1bb63
21Dec16 patch
2016-12-21 09:53:32 -07:00
800ff43413
Merge pull request #304 from timattox/USER-DPD_whitespace
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USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
2016-12-21 09:51:10 -07:00
9161bd98bf
fixed bug with pair hybrid/overaly and manybody potentials finding the right skip neighbor method
2016-12-21 09:50:29 -07:00
c4e02a5d2b
USER-DPD: more whitespace fixes
2016-12-20 11:17:11 -05:00
2ba424e1a3
USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
2016-12-19 15:11:52 -05:00
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
