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11677 Commits

Author SHA1 Message Date
Giacomo Fiorin 6ab716164b Fix seg fault for gyration collective variable 2016-12-27 13:17:02 -05:00
Giacomo Fiorin 7a45c72b97 Allow extended Lagrangian on non-scalar collective variables 2016-12-27 12:35:30 -05:00
Steve Plimpton 62dea1bb63 21Dec16 patch 2016-12-21 09:53:32 -07:00
sjplimp 800ff43413 Merge pull request #304 from timattox/USER-DPD_whitespace 
USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
 2016-12-21 09:51:10 -07:00
Steve Plimpton 9161bd98bf fixed bug with pair hybrid/overaly and manybody potentials finding the right skip neighbor method 2016-12-21 09:50:29 -07:00
Tim Mattox c4e02a5d2b USER-DPD: more whitespace fixes 2016-12-20 11:17:11 -05:00
Tim Mattox 2ba424e1a3 USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp 2016-12-19 15:11:52 -05:00
Steve Plimpton 81a2db8a0c 17Dec16 patch 2016-12-16 11:36:54 -07:00
Steve Plimpton 0a176841e7 extra python_wrapper change needed for last patch 2016-12-16 11:35:42 -07:00
Steve Plimpton 3027ac9250 patch 16Dec16 2016-12-16 10:30:57 -07:00
sjplimp fc54ab5cea Merge pull request #301 from akohlmey/corrections-and-bugfixes 
Collected corrections and bugfixes
 2016-12-16 10:25:29 -07:00
Steve Plimpton e364b80724 added length keyword to python command 2016-12-16 10:24:25 -07:00
Axel Kohlmeyer 830c9e8661 Merge branch 'USER-DPD_internal_energy' of https://github.com/timattox/lammps_USER-DPD into corrections-and-bugfixes 
This closes #303
 2016-12-16 11:22:25 -05:00
Axel Kohlmeyer 4907b29ad2 Merge branch 'USER-DPD_bugfixes' of https://github.com/timattox/lammps_USER-DPD into corrections-and-bugfixes 
This closes #302
 2016-12-16 11:21:15 -05:00
Tim Mattox eff7238ff2 USER-DPD: fix_eos*: partition all internal energy into the uMech term only 
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
Tim Mattox 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
Tim Mattox 0a90492c44 USER-DPD: Update the header files to properly document all error statements 
Patch by Jim Larentzos.  Applied by Tim Mattox.
 2016-12-15 17:39:15 -05:00
Tim Mattox fed629c23e USER-DPD: Bugfix for fix_rx and fix_eos_table_rx to handle restart files. 
Patch by Jim Larentzos.  Applied by Tim Mattox.
 2016-12-15 17:10:13 -05:00
Tim Mattox 925481c3f4 USER-DPD: Fix hard-wall force interaction bug, and ensure fraction is >= 0 
pair_exp6_rx.cpp patch by Jim Larentzos.  Applied by Tim Mattox.
 2016-12-15 16:46:25 -05:00
Axel Kohlmeyer da2ad5b6e0 update FixIntel code for new neighbor list code 2016-12-14 15:51:12 -05:00
Axel Kohlmeyer 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
Steve Plimpton f509f133af patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package updates 2016-12-13 17:14:28 -07:00
sjplimp 624c57e9da Merge pull request #185 from akohlmey/new-neighbor 
New neighbor list code with updates for USER-OMP and USER-DPD
 2016-12-13 16:24:41 -07:00
sjplimp f3b355bcbe Merge pull request #298 from akohlmey/collected-small-fixes 
Collected small fixes
 2016-12-13 16:23:23 -07:00
Steve Plimpton ae5764beac added functionity to lib interface 2016-12-13 16:22:17 -07:00
Axel Kohlmeyer fda43c00fd add deleted file in package to purge list 2016-12-12 13:22:54 -05:00
Axel Kohlmeyer b34be30be6 Merge pull request #53 from stanmoore1/new-neighbor 
New neighbor Kokkos
 2016-12-12 13:18:03 -05:00
Stan Moore 13b6196b82 Fixing Kokkos compile error 2016-12-12 10:47:39 -07:00
Stan Moore baf55c90f4 Whitespace change 2016-12-12 09:25:41 -07:00
Stan Moore 770f5d0bf7 Whitespace change 2016-12-12 09:24:37 -07:00
Stan Moore a31b00965a Updating to master 2016-12-12 09:18:20 -07:00
Stan Moore a5e46e3e6a Merging 2016-12-09 16:20:42 -07:00
Stan Moore 31be0da590 Merging pull request 2016-12-09 16:17:35 -07:00
stanmoore1 0f3b2544a1 Merge pull request #1 from timattox/new-neighbor 
USER-DPD workaround for neighbor list issues
 2016-12-09 16:08:31 -07:00
stanmoore1 586514e05c Merge branch 'new-neighbor' into new-neighbor 2016-12-09 16:08:08 -07:00
Stan Moore 43c459ba56 More changes for Kokkos neighbor 2016-12-09 15:56:55 -07:00
Axel Kohlmeyer b5c3d2f66c Merge pull request #52 from timattox/new-neighbor 
USER-DPD workaround for neighbor list issues
 2016-12-09 17:51:35 -05:00
Tim Mattox 5187cb97e5 USER-DPD: Make fix_shardlow request its own SSA-specific neighbor list, 
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
Tim Mattox eff503e56c Prevent neighbor list copies between SSA and non-SSA neighbor list requests. 2016-12-09 15:39:46 -06:00
Axel Kohlmeyer 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
Axel Kohlmeyer ddf678da51 make fix gcmc command overview consistent 
this closes #296
 2016-12-09 14:30:27 -05:00
Stan Moore 435421301b Small tweaks to Kokkos neighbor 2016-12-09 08:37:01 -07:00
Stan Moore 9b48c49f83 Removing used Kokkos file 2016-12-08 09:18:55 -07:00
Efrem Braun d3d5ac17bf Fixed small typos in doc 2016-12-07 19:37:51 -08:00
Stan Moore 8318c67816 Kokkos neighbor refactor 2016-12-07 13:00:27 -07:00
Axel Kohlmeyer 7c61dbf5e2 Merge branch 'new-neighbor' of github.com:akohlmey/lammps into new-neighbor 2016-12-07 13:43:04 -05:00
Axel Kohlmeyer 39a12b15d7 Merge branch 'master' into new-neighbor 
Resolved Conflicts:
	src/Purge.list
	src/neigh_derive.cpp
 2016-12-07 13:40:14 -05:00
Steve Plimpton fb3f597f41 30Nov16 patch 2016-11-30 14:04:41 -07:00
sjplimp d14814ae2e Merge pull request #289 from akohlmey/collected-updates-and-bugfixes 
Collected updates and bugfixes
 2016-11-30 14:02:41 -07:00
Steve Plimpton beb5a30f67 new compute global/atom command, also bug fix for descending dump sorts 2016-11-30 14:01:27 -07:00