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12365 Commits

Author SHA1 Message Date
DallasTrinkle f7230006fe OpenMP version added. 2017-05-04 15:08:04 -05:00
DallasTrinkle 754b40cb31 Removed unused functions. 2017-05-04 13:16:46 -05:00
DallasTrinkle ffdc8b556d Cleanup. 2017-05-04 13:03:09 -05:00
DallasTrinkle 5accce976a Cleanup. 2017-05-04 13:02:09 -05:00
DallasTrinkle 349c1443a1 Cleanup. 2017-05-04 13:01:45 -05:00
DallasTrinkle 2f71245d82 Removed extra "helper" functions. 2017-05-04 13:00:06 -05:00
Steve Plimpton 51c6d50268 patch 4May17 2017-05-04 11:46:58 -06:00
sjplimp 6499cfcf52 Merge pull request #458 from stanmoore1/kokkos_sync_bugfix 
Fixing auto_sync logic bug in modify_kokkos
 2017-05-04 11:24:11 -06:00
sjplimp f08e206991 Merge pull request #457 from stanmoore1/kokkos_ubuf 
Adding ubuf union to Kokkos atom_vec styles
 2017-05-04 11:23:55 -06:00
sjplimp fbddfe2729 Merge pull request #455 from stanmoore1/kokkos_update 
Updating Kokkos library to version 2.03.00
 2017-05-04 11:23:39 -06:00
sjplimp dcc5472cba Merge pull request #452 from akohlmey/small-fixes-and-updates 
Small fixes and updates
 2017-05-04 11:23:23 -06:00
Steve Plimpton addd87c0f7 new Section package and start doc pages and build scripts 2017-05-04 11:22:20 -06:00
DallasTrinkle 480727815a Starting to refactor in preparation to contruct OMP version. 2017-05-04 11:27:55 -05:00
DallasTrinkle 45187a0fc7 Fix system header #include style. 2017-05-04 11:05:50 -05:00
DallasTrinkle 7409c6d781 Cleaned up atom->x and atom->f deferences. 2017-05-03 16:56:07 -05:00
DallasTrinkle 11cb0212b7 Cleanup: two space indent + no trailing spaces on lines. 2017-05-03 16:49:43 -05:00
Axel Kohlmeyer 7f49ee8fd7 print warning about minimization energy with fix box/relax 2017-05-03 15:33:22 -04:00
sjplimp f5cf1f1314 Merge pull request #464 from akohlmey/rename-cg-cmm-to-cgsdk 
Rename USER-CG-CMM package to USER-CGSDK
 2017-05-03 08:37:20 -06:00
DallasTrinkle 50c7234f26 Fix to communication for mpi. Tested, and now working correctly with MPI. 2017-05-02 09:43:57 -05:00
DallasTrinkle f58fc9488f Fixed neighbor list building that caused error in parallel runs with pair_meam_spline. 2017-05-01 21:56:19 -05:00
DallasTrinkle 408cc19885 Fix for seg fault. 2017-05-01 20:36:09 -05:00
DallasTrinkle c76d27373e Another fix for seg fault in parallel allocation. 2017-05-01 20:33:07 -05:00
DallasTrinkle fb08dc09f3 Small error in elements allocation causing seg. fault for parallel runs; fixed. 2017-05-01 13:38:37 -05:00
DallasTrinkle 8bddf105bf Updated version of equations, documentation. 2017-04-28 20:22:22 -05:00
DallasTrinkle 31446e35b9 Cleanup on equations; JPG to be constructed. 2017-04-28 15:31:49 -05:00
DallasTrinkle 9bdc43bb66 Updates to pair/meam/spline documentation. 2017-04-28 15:15:21 -05:00
DallasTrinkle a0b61d17b5 Updates to documentation: equation. 2017-04-28 15:08:59 -05:00
DallasTrinkle 8cc8441367 Cleanup on pair_meam_spline.cpp 2017-04-28 14:53:25 -05:00
DallasTrinkle 7d9670bc6c Addition of potential, code modifications to incorporate multicomponent spline MEAM in pair_meam_spline. 
Backwards compatible with previous version of pair_meam_spline.
 2017-04-28 14:48:34 -05:00
Axel Kohlmeyer b8cb80b219 rename files in GPU library from cg_cmm to lj_sdk 2017-04-26 19:46:10 -04:00
Axel Kohlmeyer cd435c0c58 change references from cg_cmm to lj_sdk and from cmm to sdk 2017-04-26 19:44:25 -04:00
Axel Kohlmeyer 548c589f82 update the README for USER-CGSDK 2017-04-26 19:35:54 -04:00
Axel Kohlmeyer 5c7a631988 rename USER-CG-CMM folder to USER-CGSDK 2017-04-26 19:29:39 -04:00
Axel Kohlmeyer af74874516 rename references to USER-CG-CMM to USER-CGSDK 2017-04-26 19:27:13 -04:00
Axel Kohlmeyer 949d61e01e rename examples folder for USER-CGSDK package 2017-04-26 19:26:27 -04:00
Axel Kohlmeyer 3e60f79f1d remove cg/cmm style name aliases 2017-04-26 17:24:25 -04:00
Axel Kohlmeyer 8f9cb3590a correct units for some improper force constants in docs 2017-04-26 15:34:12 -04:00
Stan Moore 0565b1df5f Fixing auto_sync logic bug in modify_kokkos 2017-04-26 10:49:20 -06:00
Stan Moore d73d70fa1f Adding ubuf union to Kokkos atom_vec styles 2017-04-26 08:15:42 -06:00
Stan Moore cc6104aeaf Merge branch 'master' into kokkos_update 2017-04-25 14:11:36 -06:00
Stan Moore 8910ec6e59 Updating Kokkos lib to 2.03.00 2017-04-25 13:48:51 -06:00
Axel Kohlmeyer ddc1e4e86e detect and refuse to run pair style srp together with fix rigid 2017-04-25 13:27:20 -04:00
Axel Kohlmeyer 2e1f8b4aef make Python::init() method public and remove the now redundant Python::request() method 2017-04-25 10:21:02 -04:00
Giacomo Fiorin 958f05a6f3 Allow requesting Python interpreter without having to define a function just for that 2017-04-25 01:09:05 -04:00
Axel Kohlmeyer 0ac22e034c turn errors from manybody potentials for */tally computes into warnings 2017-04-22 21:50:27 -04:00
Axel Kohlmeyer 197ce4580b avoid division by zero also for ewald/disp 2017-04-21 17:27:08 -04:00
Axel Kohlmeyer 8f14511831 avoid division by zero by initializing unset (=automatic) g_ewald parameters to some number > 0. 2017-04-21 16:46:27 -04:00
Axel Kohlmeyer 396e0b5423 correct broken link in html bond doc overview 2017-04-21 14:02:17 -04:00
Axel Kohlmeyer 4e411364ff add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay 2017-04-21 14:01:38 -04:00
Axel Kohlmeyer f0681f7e12 add support for USER-TALLY to pair styles hybrid and hybrid/overlay 2017-04-20 14:42:01 -04:00