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13608 Commits

Author SHA1 Message Date
Tim Mattox 3e6cdd1400 USER-DPD: finish renaming #ifdef DEBUG_PAIR_CT to DEBUG_SSA_PAIR_CT 2017-08-30 14:58:38 -05:00
Tim Mattox dc7f1281b8 USER-DPD: Kokkos version of Const Temperature DPD isn't implemented yet 
The Constant Energy DPD (DPDE) was our primary usage case, so only stubs
for the Constant Temperature case were included in Kokkos code so far.
The non-Kokkos version works fine for Constant Temperature DPD.
 2017-08-30 11:01:17 -05:00
Christoph Junghans 27c962dc3b link cuda in gpu only, remove duplicated incl. dir 2017-08-30 09:45:01 -06:00
Tim Mattox 2dd202cc76 USER-DPD: remove some out-of-date FIXME comments in fix_shardlow_kokkos.cpp 2017-08-30 10:34:09 -05:00
Tim Mattox f2d8c37f27 Rename SSA specific debug #ifdef to DEBUG_SSA_PAIR_CT 2017-08-30 10:24:29 -05:00
Stan Moore a4a45f1d9c Remove unnecessary check in npair_kokkos 2017-08-29 17:25:13 -06:00
Amulya f57d194920 Add files via upload 
documentation for temper/npt
 2017-08-29 10:40:37 -04:00
Richard Berger 34b3fc2157 Fix GPU CMake compilation 2017-08-29 01:20:34 -04:00
Christoph Junghans 098861375b SOVERSION not needed for STATIC libs 2017-08-28 16:18:58 -06:00
Christoph Junghans 19b77857dc fix Fortran flags for MEAM 2017-08-28 14:59:01 -06:00
Christoph Junghans bd9dc4886d cmake: README is markdown 2017-08-28 14:27:12 -06:00
Christoph Junghans 9207f6540e fix liblammps install 2017-08-28 14:11:21 -06:00
Tim Mattox 736e063971 Merge branch 'master' (21893539cb Aug 25) into USER-DPD_kokkos_merge 
Resolved conflicts in src/KOKKOS/npair_kokkos.cpp
 2017-08-28 14:46:50 -05:00
Christoph Junghans 62928a1637 make GPU flags local to libgpu 2017-08-28 13:24:41 -06:00
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