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13,694 Commits 9 Branches 198 Tags 1.1 GiB
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13694 Commits

Author SHA1 Message Date
Christoph Junghans c8dfe0c3de drop BUILD_SHARED_PKG_LIBS and make all pkglibs static 2017-08-28 13:17:27 -06:00
Amulya 6a4bbddb3b Add files via upload 
data file for example
 2017-08-28 14:56:37 -04:00
Amulya 2add18e013 Create in.temper_npt 
example for temper/npt
 2017-08-28 14:55:43 -04:00
Amulya d0efd3a422 Add files via upload 
Updated command to temper/npt instead of temper_npt
 2017-08-28 14:48:00 -04:00
Christoph Junghans f47cc0aab5 simpilfy pkg lib build 2017-08-27 18:55:28 -06:00
Christoph Junghans 57872c8b60 drop INSTALL_LIB option 2017-08-27 18:42:32 -06:00
Christoph Junghans 4bff008777 enable PIC globally 2017-08-27 18:40:55 -06:00
Richard Berger 153c771a6d Use PIC in mpi_stubs when BUILD_SHARED_LIBS=on 2017-08-27 17:27:43 -04:00
Richard Berger 313b8bc2fa build lib/gpu as a library 2017-08-27 17:00:56 -04:00
Christoph Junghans 5308ee67fa fix shared build and mscg install 2017-08-27 13:45:48 -06:00
Christoph Junghans c196025ea9 make molfile less special 2017-08-27 12:23:30 -06:00
Christoph Junghans bc11868986 cmake: fixed a typo 2017-08-27 12:13:35 -06:00
Christoph Junghans e4415735f2 check for '-fno-second-underscore' 2017-08-27 12:10:46 -06:00
Christoph Junghans 98f27162ba make libmpi_stubs 2017-08-27 11:37:57 -06:00
Christoph Junghans bdc117bf10 cmake: convert mscg into a lib 2017-08-27 07:15:00 -06:00
Christoph Junghans b7ec720f91 link QUIP against LAPACK_LIB too 2017-08-27 07:13:55 -06:00
Christoph Junghans 47f16c0d70 cmake: move shared libs install warning in one place 2017-08-27 07:06:08 -06:00
Richard Berger 76926b7fcf Compile linalg as library and track link dependencies for correct link order 2017-08-27 03:54:40 -04:00
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