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13530 Commits

Author SHA1 Message Date
Richard Berger 67ae2719a8 Simplify lib build by using target_include_directories 2017-08-27 03:04:32 -04:00
Steve Plimpton 21893539cb Merge pull request #633 from lammps/doc-user-meso 
tweak an eq in USER-MESO, also allow neigh to be built w/out styles
 2017-08-25 17:41:00 -06:00
Steve Plimpton dd101db79c Merge pull request #582 from stanmoore1/kk_changes 
Fixing execution space issues in KOKKOS package
 2017-08-25 17:06:26 -06:00
Steve Plimpton 81ba181349 tweak an eq in USER-MESO, also allow neigh to be built w/out styles 2017-08-25 17:04:36 -06:00
Stan Moore e52a28f8af Update docs for Kokkos version of USER-DPD package 2017-08-25 16:20:42 -06:00
Stan Moore 01dd0e173e Merge branch 'master' into USER-DPD_kokkos_merge 2017-08-25 16:02:27 -06:00
Stan Moore 1f8c4f2c62 Remove hardcoded map variables and debug output 2017-08-25 15:31:00 -06:00
Stan Moore b73999ef21 Revert change to read_data.cpp 2017-08-25 15:25:41 -06:00
Stan Moore 1e16fed9ab Error out if using pair hybrid with Kokkos, but not pair hybrid/overlay 2017-08-25 15:16:19 -06:00
Stan Moore a062944de9 Fix execution space issues 2017-08-25 14:45:47 -06:00
Stan Moore a641289d5b Must use atomics for GPUs in pair_exp6_rx_kokkos 2017-08-25 12:36:53 -06:00
Steve Plimpton 6195b3c0f6 Merge pull request #631 from akohlmey/small-fixes-and-updates 
Small fixes and updates for patch release
 2017-08-24 08:35:32 -06:00
Axel Kohlmeyer de0fdbed6c moltemplate bugfix update 2017-08-24 07:12:45 -04:00
Axel Kohlmeyer dea92fbf52 print write dump systen init warning only on MPI rank 0 2017-08-23 21:01:55 -04:00
Axel Kohlmeyer 6db3bd87ee correct typo in header formatting 2017-08-23 17:52:09 -04:00
Stan Moore e55fa9d320 Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks 2017-08-23 15:21:39 -06:00
Stan Moore cbf3646806 Merge branch 'master' into USER-DPD_kokkos 2017-08-23 15:20:56 -06:00
Stan Moore f5a99dece7 Remove unnecessary thread fences 2017-08-23 15:08:44 -06:00
Stan Moore 4784506ba9 Remove unused function in rand_pool_wrap_kokkos 2017-08-23 15:02:26 -06:00
Stan Moore 270abff2a2 Fix compile error for CUDA in pair_exp6_rx_kokkos 2017-08-23 14:59:19 -06:00
Steve Plimpton b6c93f96cf Merge pull request #629 from stanmoore1/kokkos_update 
Update Kokkos library to v2.04.00
 2017-08-23 14:39:42 -06:00
Steve Plimpton 7b7a5076d0 Merge pull request #624 from akohlmey/compute-fragment 
Add computes fragment/atom and aggregate/atom
 2017-08-23 14:14:33 -06:00
Steve Plimpton 1536eb5de5 Merge pull request #630 from akohlmey/moltemplate-update 
Update for moltemplate to version 2017-8-22
 2017-08-23 14:13:07 -06:00
Steve Plimpton f7a0a6eb70 Merge pull request #622 from akohlmey/collected-small-fixes 
Collected small fixes
 2017-08-23 14:12:45 -06:00
Steve Plimpton d80a6cbd31 Merge pull request #621 from lammps/user-meso 
new USER-MESO package
 2017-08-23 14:12:18 -06:00
Steve Plimpton c4b37039ab Merge pull request #619 from jrgissing/molecule_maxspecial 
molecule maxspecial value corrected when specials autogenerated
 2017-08-23 14:11:47 -06:00
Axel Kohlmeyer b52efa2850 add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x 2017-08-23 15:28:27 -04:00
Axel Kohlmeyer e88ff8d6f9 correct embedded help for GPU lib Install.py 2017-08-23 15:20:30 -04:00
Axel Kohlmeyer 97edf90a73 update fix qeq docs for the new, more flexible parameter file format 2017-08-23 11:22:09 -04:00
Axel Kohlmeyer 12150ffa73 add moltemplate version 2017-8-22 2017-08-23 07:54:56 -04:00
Axel Kohlmeyer 57aafba7c3 remove old moltemplate version 2017-08-23 07:54:05 -04:00
Axel Kohlmeyer cdfb1aa043 make links unique, fix doc format warnings and add entries to administrative files 2017-08-23 00:39:52 -04:00
Axel Kohlmeyer b80752a40c restore changes to read_data docs, that would have been lost due to merging an outdated version 2017-08-23 00:01:19 -04:00
Axel Kohlmeyer 79d5ca669d fix issues indicated by compiler warnings 2017-08-22 23:46:32 -04:00
Axel Kohlmeyer 26c15140be add USER-MESO files to .gitignore 2017-08-22 23:46:09 -04:00
Stan Moore 5c985946d5 Merge branch 'master' into USER-DPD_kokkos 2017-08-22 13:50:19 -06:00
Stan Moore 090c792d90 Update Kokkos library to v2.04.00 2017-08-22 13:42:02 -06:00
Christoph Junghans c5ccbbeea7 cmake: fix 'make test' 2017-08-22 07:13:04 -06:00
Richard Berger e2a1b666be Merge remote-tracking branch 'junghans/cmake_flags_summary' into cmake_improvements 2017-08-21 20:54:24 -04:00
Richard Berger ad0ecfa507 Merge remote-tracking branch 'junghans/lammps_suffix' into cmake_improvements 2017-08-21 20:53:53 -04:00
Christoph Junghans cf3f15b0a5 cmake: make h5md includes local 2017-08-21 15:04:03 -06:00
Christoph Junghans 5fcc19777c cmake: fix molfile compile 2017-08-21 14:24:00 -06:00
Christoph Junghans 1f4c550f9f cmake: make awpmd includes local 2017-08-21 13:09:52 -06:00
Axel Kohlmeyer 24c00b1f7a fix typo 2017-08-21 13:12:48 -04:00
Axel Kohlmeyer 5a0c3aea8a add a compute aggregate/atom, that combines the rules for compute cluster/atom and fragment/atom 2017-08-21 13:12:43 -04:00
Christoph Junghans c8aa06b959 cmake: build libs separate 2017-08-21 11:12:36 -06:00
Christoph Junghans bdccdbf2c2 cmake: make linker flags more clear 2017-08-21 10:20:56 -06:00
Christoph Junghans 6d86697b3f cmake: move option in user options block 2017-08-21 10:18:20 -06:00
Axel Kohlmeyer d1a0c040c9 add initializers for nmatch/nwant variables in molecule file parser 2017-08-20 23:28:13 -04:00
Christoph Junghans 892a3f8609 cmake: make _ in LAMMPS_MACHINE implicit 2017-08-20 09:39:51 -06:00