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21180 Commits

Author SHA1 Message Date
Axel Kohlmeyer 0ab3ebbac0
improve readability 2020-05-11 13:31:47 -04:00
Axel Kohlmeyer 822c7c5ca1
elimitate nthreads member, change threads from int to bool and determine number of threads dynamically 
this fixes #2081
 2020-05-11 10:57:27 -04:00
Axel Kohlmeyer 8228cc8987
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 
# Conflicts:
#	src/atom_vec.cpp
 2020-05-10 14:09:31 -04:00
Axel Kohlmeyer 6e53608789
a new communicator should have a different number than the old 2020-05-10 14:08:54 -04:00
Axel Kohlmeyer 4ee5eee7cb
don't use C++ style comments in C code 2020-05-10 14:08:06 -04:00
Axel Kohlmeyer afd769314b
define _noopt macro with -D_FORTIFY_SOURCE to be empty to avoid false positives 2020-05-10 14:06:56 -04:00
Axel Kohlmeyer 987bff27d4
fix issues in AtomVec refactoring detected by compiler warnings 2020-05-10 14:05:32 -04:00
Axel Kohlmeyer 873a638cc3
fix issues in AtomVec refactoring detected by compiler warnings 2020-05-09 19:45:28 -04:00
Axel Kohlmeyer b799e44e5c
Merge pull request #2077 from rbberger/cmake-fixes 
Fix issue when generating lmpgitversion.h
 2020-05-08 16:57:33 -04:00
Richard Berger cbd4ce5130
Use absolute path to LAMMPS_DIR for collecting git info 2020-05-08 16:04:55 -04:00
Axel Kohlmeyer 06737ce7a7
Merge pull request #1788 from lammps/atomvec-custom 
Refactoring of AtomVec class
 2020-05-08 15:18:11 -04:00
Axel Kohlmeyer 6b7e0df7f2
Merge pull request #2073 from ndtrung81/gpu-triclinic 
GPU package pair styles to support neighbor list builds on the GPU with triclinic boxes
 2020-05-08 14:29:55 -04:00
Axel Kohlmeyer 366d3fe249
update .gitignore and Purge.list 2020-05-08 14:09:59 -04:00
Axel Kohlmeyer 9004b47251
remove trailing whitespace 2020-05-08 01:33:16 -04:00
Axel Kohlmeyer eefeaf4d25
make OpenMPI only use shared memory comm by default and silence some warnings 2020-05-07 18:15:57 -04:00
Stan Moore 18c77db8c3 Add Kokkos vel methods 2020-05-07 15:16:17 -06:00
Axel Kohlmeyer 095801e1d6
Merge pull request #2071 from wmbrownIntel/wmb_mf_cleanup 
Partial Cleanup of Conventional Build Makefiles.
 2020-05-07 17:02:28 -04:00
Axel Kohlmeyer d7650e8e02
no need to include googletest libs, we download and compile internally 2020-05-07 17:02:04 -04:00
Stan Moore 5db1e4fe8d Initialize variables since Kokkos doesn't call setup_fields 2020-05-07 13:19:12 -06:00
Axel Kohlmeyer 3b77546eb9
Merge pull request #2069 from junghans/latte_v1.2.2 
latte: bump to v1.2.2
 2020-05-07 14:27:19 -04:00
Axel Kohlmeyer 5fa7e138ea
Merge pull request #2070 from junghans/kokkos_v3.1.01 
cmake: bump kokkos to v3.1.01
 2020-05-07 14:16:56 -04:00
Stan Moore d69009ac45 Fix pointer delete issue with Kokkos package 2020-05-07 11:10:09 -06:00
Stan Moore cc18177153 Whitespace cleanup 2020-05-07 10:46:32 -06:00
Steve Plimpton 3a23a97f64 Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom 2020-05-07 10:42:50 -06:00
Steve Plimpton 71149768c6 fix atom_vec_hybrid bug 2020-05-07 10:42:40 -06:00
Stan Moore 2b9a1a6982 Fix Kokkos runtime issue with special bonds 2020-05-07 10:35:08 -06:00
Christoph Junghans 69a6a8e064 pull in kokkos-3.1.01 2020-05-07 10:22:42 -06:00
Steve Plimpton 8ed5829d32 Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom 2020-05-06 16:25:22 -06:00
Steve Plimpton 25632992f4 updates to USER-SPH example scripts 2020-05-06 16:25:07 -06:00
Stan Moore 8301c7a9c6 Merge branch 'master' of ssh://github.com/lammps/lammps into atomvec-custom 2020-05-06 15:53:21 -06:00
Stan Moore 7d9091cacc Add back in old hybrid functions, needed by Kokkos package 2020-05-06 15:49:44 -06:00
Steve Plimpton 9e7765064c Merge branch 'atomvec-custom' of github.com:lammps/lammps into atomvec-custom 2020-05-06 15:28:41 -06:00
Steve Plimpton 1225f7d1e0 small changes to examples scripts for regression purposes 2020-05-06 15:28:27 -06:00
Axel Kohlmeyer 801144d2dc
make rbberger and akohlmey owner of the singularity defition files 2020-05-06 15:16:21 -04:00
Axel Kohlmeyer 4dce25d89e
update some defitions files and also include hack to indicate image type in prompt 2020-05-06 15:07:02 -04:00
Trung Nguyen bd87b112b5 Allowed pppm/gpu to fall back to pppm for triclinic boxes 2020-05-06 12:07:23 -05:00
Trung Nguyen 229203bac0 Supported neighbor list builds for triclinic boxes on the GPU 2020-05-06 08:51:17 -05:00
Axel Kohlmeyer db71b3b994
update singularity image defitions to include gtest and libyaml. drop f30 2020-05-06 00:02:04 -04:00
Axel Kohlmeyer 14fb49c1cb
Merge pull request #2068 from junghans/cmake_enable_chain.x 
cmake: enable Fortran before checking for the compiler
 2020-05-05 18:36:08 -04:00
Christoph Junghans 66994562e6 cmake: bump kokkos to v3.1.01 2020-05-05 11:46:09 -06:00
Christoph Junghans fe62e1dbc9 latte: bump to v1.2.2 2020-05-05 10:51:11 -06:00
Axel Kohlmeyer fc7b1dc4fd
Merge branch 'cmake_enable_chain.x' of github.com:junghans/lammps into cmake_enable_chain.x 2020-05-05 11:27:40 -04:00
Axel Kohlmeyer b933538dfa
tweak tbbmalloc search path for intel 19.1 compiler 2020-05-05 11:27:19 -04:00
Christoph Junghans 8a114fca97 cmake: include where it is used 2020-05-05 08:53:49 -06:00
Axel Kohlmeyer 9708b58939
check for fortran instead of directly enabling it 2020-05-05 10:41:18 -04:00
Axel Kohlmeyer bcd50646b4
don't enable fortran if the generator does not support it. 2020-05-05 10:23:04 -04:00
Christoph Junghans b5af7da2c6 cmake: enable Fortran before checking for the compiler 2020-05-05 07:10:42 -06:00
Michael Brown ec0939751e Conventional Makefile cleanup. 2020-05-05 03:27:08 -07:00
Axel Kohlmeyer 260e6bafd5
Merge pull request #2064 from akohlmey/next_lammps_version 
Update version strings for the next patch release
 2020-05-04 19:43:12 -04:00
Axel Kohlmeyer 1329603184
Merge pull request #2019 from z-gong/viscosity 
Fix and compute styles for calculating viscosity with periodic perturbation method
 2020-05-04 17:42:31 -04:00