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12193 Commits

Author SHA1 Message Date
Axel Kohlmeyer 8e1cf6643c apply bugfix to fix wall/gran by eric_lyster@agilent.com on lammps-users 2017-01-11 20:59:40 -05:00
Axel Kohlmeyer 6950a99162 Revert "remove obsolete warning about fix rigid image flag restrictions" 
This reverts commit 51e52b477a.
 2017-01-11 19:49:58 -05:00
Dan Ibanez 9f4e5e0661 fix a CUDA constructor warning 
The class params_lj_coul was copy-pasted
into many different pair styles, and only
one of them had the proper KOKKOS_INLINE_FUNCTION
annotations for CUDA.
created a header file for this class that
most of the pair styles now include.
One pair style did add extra members,
so it keeps a local copy of the class.
 2017-01-11 09:11:35 -07:00
Axel Kohlmeyer 34cb4027df make formatting comment consistent 2017-01-11 07:46:07 -05:00
Axel Kohlmeyer 1d0e600ab7 formatting improvements and small corrections for timer settings and output discussions 2017-01-10 23:47:14 -05:00
Stan Moore 7162cafdf5 Squelching output from Makefile 2017-01-10 14:46:30 -07:00
Stan Moore ee9e7cfbd5 Fixing Kokkos CUDA Makefile issue 2017-01-10 13:22:36 -07:00
Stan Moore 7839c335da Fixing compile error with Kokkos CUDA Makefiles 2017-01-10 13:05:00 -07:00
Axel Kohlmeyer 622d926849 adapt example inputs for TAD and PRD to the change in compute coord/atom 2017-01-10 13:41:35 -05:00
Axel Kohlmeyer 92d15d4a89 replace string compare with enums, fix memory leak, formatting cleanup 2017-01-10 12:52:37 -05:00
Axel Kohlmeyer 95706ac846 import contributed code for computes coord/atom and orientorder/atom 2017-01-10 12:29:22 -05:00
Tim Mattox d06688bb91 USER-DPD: fix a typo in the DPD-H example input; update reference output. 2017-01-10 12:11:20 -05:00
Axel Kohlmeyer d014e00e53 ignore some newly added styles from packages. 2017-01-09 17:51:38 -05:00
Axel Kohlmeyer 0db2a07993 another workaround for duplicate labels (which sphinx does not like) 2017-01-09 17:51:19 -05:00
Axel Kohlmeyer 33412c76ed correct some formatting issues with USER-NC-DUMP 2017-01-09 17:50:49 -05:00
Axel Kohlmeyer e5ac49d1de Merge branch 'master' into collected-small-bugfixes 2017-01-09 17:13:46 -05:00
Axel Kohlmeyer 1a81da0f73 print the last input line, when error->all() is called 
this should help tracking down input file errors for many
common cases without having to repeat the run with -echo screen
and avoid having to explain how to use that feature all the time
 2017-01-09 17:03:06 -05:00
Steve Plimpton c31f1e9f22 add fix mscg command, example, lib 2017-01-09 13:36:40 -07:00
Stan Moore ebd25cc078 Updating docs for Kokkos package 2017-01-09 12:40:33 -07:00
Stan Moore 9250a55923 Adding enable_lambda to KOKKOS_CUDA_OPTIONS 2017-01-09 12:24:30 -07:00
Stan Moore a9f0b7d523 Updating Kokkos lib 2017-01-09 10:39:46 -07:00
Stefan Paquay 20f8a8c219 Merge branch 'master' into github-tutorial-update 2017-01-09 14:38:09 +01:00
Axel Kohlmeyer 09af780aa8 remove misleading comments 2017-01-06 21:31:39 -05:00
Axel Kohlmeyer 51e52b477a remove obsolete warning about fix rigid image flag restrictions 2017-01-06 21:30:33 -05:00
Axel Kohlmeyer 20a4e365b7 reduce warning when processing manual with sphinx 2017-01-06 21:30:13 -05:00
Steve Plimpton 51fa33a407 patch 6Jan17 2017-01-06 11:14:48 -07:00
Stefan Paquay ccd09e3967 Updated images of succesful merge. 2017-01-06 19:04:26 +01:00
Steve Plimpton 142770cb2a enable pppm/tip4p to work with triclinic 2017-01-06 10:38:32 -07:00
sjplimp 63f202501b Merge pull request #324 from ibaned/pair-table-kokkos-inherit 
get PairTableKokkos to inherit from PairTable (also fix GPU)
 2017-01-06 10:10:59 -07:00
sjplimp 83da5d3b5d Merge pull request #323 from akohlmey/pppm-cg-triclinic 
synchronize pppm/cg with changes in pppm and remove block on triclinic
 2017-01-06 10:10:09 -07:00
sjplimp ebbf60b112 Merge pull request #319 from andeplane/domain_bug 
Fixed bug in lamda_box_corners function
 2017-01-06 10:03:32 -07:00
sjplimp 12c4fa25e8 Merge pull request #318 from andeplane/initialize_pointers 
Initializing pointers in neighbor.cpp
 2017-01-06 10:03:05 -07:00
sjplimp 3ac58452de Merge pull request #310 from EfremBraun/master 
Fix nvk implemented
 2017-01-06 10:02:22 -07:00
sjplimp 9b348d567b Merge pull request #315 from Pakketeretet2/github-tutorial-update 
GitHub tutorial update
 2017-01-06 10:01:57 -07:00
sjplimp 467377094a Merge pull request #314 from stanmoore1/fix-momentum-kokkos 
Fix momentum kokkos
 2017-01-06 10:01:17 -07:00
sjplimp 5656e90b78 Merge pull request #313 from stanmoore1/kokkos_bugfixes 
Kokkos bugfixes
 2017-01-06 10:00:33 -07:00
sjplimp 41a6a3076e Merge pull request #309 from giacomofiorin/colvars-2016-12-22 
Update Colvars library to version 2016-12-22
 2017-01-06 09:58:20 -07:00
sjplimp d4e8d47387 Merge pull request #306 from timattox/USER-DPD_updates 
USER-DPD updates
 2017-01-06 09:58:01 -07:00
Steve Plimpton f6a819580c pair TIP4P bug fix for cutoffs >> box size 2017-01-06 09:57:27 -07:00
Axel Kohlmeyer 6af56e686d polish the introduction, some more clarifications, corrections and formatting improvements 2017-01-06 08:31:02 -05:00
Stefan Paquay eb1c6a225c typo fixed 2017-01-06 11:54:30 +01:00
Stefan Paquay 4d0a6d83bd Merged Axel's suggestions and updated text 2017-01-06 11:51:42 +01:00
Stefan Paquay 958722573f Merge branch 'github-tutorial-update' of https://github.com/Pakketeretet2/lammps into github-tutorial-update 2017-01-06 11:44:16 +01:00
Stefan Paquay 9d46670972 Updated text and images on reverse pull requests 2017-01-06 11:44:14 +01:00
Stefan Paquay 1a9f2df3d0 Updated text and images on reverse pull requests 2017-01-06 11:44:00 +01:00
Stefan Paquay 1310438c8b Merge pull request #1 from akohlmey/pull-315 
some formatting updates and text rewrites for your pull request
 2017-01-06 11:40:32 +01:00
Dan Ibanez 9bf771207d make PairTable::allocate() virtual 
forgot to extract this change when
separating the commits for PairTableRX
and PairTableKokkos.
 2017-01-05 20:46:05 -07:00
Dan Ibanez b9144d6332 Revert "move enum to pair.h" 
This reverts commit aebc8ea826.
 2017-01-05 20:22:15 -07:00
Dan Ibanez 267f05e5ca protect PairTable dtor with copymode 2017-01-05 15:38:45 -07:00
Dan Ibanez aebc8ea826 move enum to pair.h 
to avoid having it be replicated
in several different locations
 2017-01-05 15:38:45 -07:00