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20760 Commits

Author SHA1 Message Date
Stan Moore f8226508f4 Allow Kokkos remap to turn off Cuda-aware MPI 2020-05-01 12:09:32 -06:00
Axel Kohlmeyer 5c2f0ecc65
Merge pull request #2045 from stanmoore1/kk_team_coul 
Fix issue in Kokkos "team" energy
 2020-04-29 15:32:45 -04:00
Axel Kohlmeyer feed7302d5
Merge pull request #2044 from stanmoore1/kk_reax_full 
Remove full neigh list option in Kokkos ReaxFF
 2020-04-29 14:54:54 -04:00
Stan Moore e10d62c89f Fix energy tally issue 2020-04-29 10:06:09 -06:00
Stan Moore 04388c26f8 Fix Kokkos view runtime issue 2020-04-29 10:05:47 -06:00
Axel Kohlmeyer 7508660d8a
Merge pull request #2036 from stanmoore1/kk_dihedral_charmm 
Fix issues in dihedral_charmm_kokkos
 2020-04-29 10:24:32 -04:00
Stan Moore fe9e6736e1
Merge branch 'master' into kk_dihedral_charmm 2020-04-29 08:00:55 -06:00
Axel Kohlmeyer 910d00f500
Merge pull request #2041 from stanmoore1/kk_team_ev 
Fix Kokkos issue and remove N2 neigh list option
 2020-04-28 19:23:35 -04:00
Axel Kohlmeyer 17f7bf2fb9
Merge pull request #2035 from stanmoore1/kk_uvm 
Fix UVM compile issues
 2020-04-28 19:23:12 -04:00
Axel Kohlmeyer e47dc6fec9
Merge pull request #2043 from ellio167/ubuntu-install-docs 
Update ubuntu ppa install docs
 2020-04-28 19:22:27 -04:00
Stan Moore a88364a2ea Tweak error message 2020-04-28 15:39:01 -06:00
Axel Kohlmeyer 754d9fabc6
Merge branch 'ubuntu-install-docs' of github.com:ellio167/lammps into ubuntu-install-docs 2020-04-28 17:27:49 -04:00
Axel Kohlmeyer b3d8986603
list update kokkos flag 2020-04-28 17:27:23 -04:00
Ryan S. Elliott e9a777e63d Add explaination of potenentials directory behavior for `lmp_daily` 2020-04-28 16:16:28 -05:00
Axel Kohlmeyer 4bb5f99801
fix underline 2020-04-28 17:15:48 -04:00
Stan Moore fa0f10f2f5 Remove debug output 2020-04-28 15:15:26 -06:00
Stan Moore 6ed2adcd31 Removed unused functions 2020-04-28 15:12:41 -06:00
Stan Moore 62cdc9d6f1 Remove full neigh list option in Kokkos ReaxFF 2020-04-28 15:08:30 -06:00
Axel Kohlmeyer c6dc0cf8c5
flag commands and paths as literals. 2020-04-28 17:03:20 -04:00
Axel Kohlmeyer 3392dca7b8
fix typos in manual 2020-04-28 16:45:02 -04:00
Ryan S. Elliott 87ca8a0627 Update ubuntu ppa install docs 2020-04-28 15:38:41 -05:00
Axel Kohlmeyer f5a8d40a51
Merge pull request #1906 from stanmoore1/kk_copycpu 
Add method to copy Kokkos neighbor list to CPU list
 2020-04-28 15:34:05 -04:00
Stan Moore 32f5fd2373 Comment cleanup 2020-04-28 10:39:31 -06:00
Stan Moore 712b8668cb Fix Kokkos neighlist issue and remove N2 option 2020-04-28 10:33:10 -06:00
Axel Kohlmeyer 21cb0d394f
Merge branch 'master' into kk_copycpu 2020-04-28 11:56:22 -04:00
Axel Kohlmeyer 2e07345cea
Merge pull request #2023 from akohlmey/collected-small-changes 
Collected small changes and bugfixes
 2020-04-28 11:52:54 -04:00
Axel Kohlmeyer 7863dfa1d2
Merge pull request #2033 from stanmoore1/kk_stencil 
Fix bug in Kokkos occasional neighlist build
 2020-04-28 10:51:34 -04:00
Axel Kohlmeyer 8f9323a3d7
Merge pull request #2013 from wverestek/master 
small modification to fix bond/react to allow equal style variables as probability input
 2020-04-28 10:51:07 -04:00
Axel Kohlmeyer ad47b64cb9
Merge pull request #65 from junghans/collected-small-changes 
GPU.cmake: localize hackery
 2020-04-28 10:49:39 -04:00
Christoph Junghans ef3e071067 GPU.cmake: localize hackery 2020-04-28 07:43:31 -06:00
Axel Kohlmeyer 672d593241
Merge pull request #64 from junghans/collected-small-changes 
cmake: reenable CMAKE_TUNE_FLAGS check
 2020-04-28 08:50:37 -04:00
Christoph Junghans 24fe5bc187 cmake: reenable CMAKE_TUNE_FLAGS check 2020-04-28 06:03:34 -06:00
Axel Kohlmeyer 6be36196da
explicitly include STUBS MPI headers for serial compile since we seem to pick up the OpenMP ones otherwise 2020-04-28 01:36:21 -04:00
Axel Kohlmeyer 705c10ef47
restore original command 2020-04-28 01:12:49 -04:00
Axel Kohlmeyer 867088dbd8
add packages to also allow a regular build not just cross-compilation 2020-04-28 01:12:31 -04:00
Axel Kohlmeyer d931365e4e
fix typos 2020-04-28 01:11:54 -04:00
Axel Kohlmeyer d3017744a9
updates for building with hip 2020-04-28 00:39:11 -04:00
Axel Kohlmeyer 25d1ad7714
update HIP compilation makefile for updated legacy build 2020-04-27 23:18:25 -04:00
Axel Kohlmeyer b362a06ca3
(temporarily) disable CMAKE_TUNE_FLAGS verification script code 2020-04-27 23:17:43 -04:00
Axel Kohlmeyer dd5ebb0a81
add preset to compile with hcc 2020-04-27 22:30:17 -04:00
Axel Kohlmeyer 29d667721a
tweak GPU.cmake so that hip_get_devices compiles and links 2020-04-27 22:29:41 -04:00
Axel Kohlmeyer 5006c2c329
Merge branch 'latte_super_build' of github.com:junghans/lammps into collected-small-changes 2020-04-27 21:19:45 -04:00
Stan Moore 0b93b45f2a Fix issues in dihedral_charmm_kokkos 2020-04-27 15:55:15 -06:00
Axel Kohlmeyer c828492dee
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2020-04-27 17:18:59 -04:00
Axel Kohlmeyer edd708dbce
fix command ordering issues with gpu image build 2020-04-27 17:17:33 -04:00
Axel Kohlmeyer 76d7699abe
remove trailing whitespace 2020-04-27 16:58:43 -04:00
Axel Kohlmeyer 74e8505a1f
Merge branch 'master' into collected-small-changes 2020-04-27 16:57:47 -04:00
Stan Moore 2dd737e765 Fix UVM compile issues 2020-04-27 14:47:03 -06:00
Axel Kohlmeyer b38e95f88c
Merge pull request #1895 from stanmoore1/kk_compute_orientorder_atom 
Add Kokkos version of compute orientorder/atom
 2020-04-27 16:34:29 -04:00
Axel Kohlmeyer 0f28e0eb0f
Merge pull request #2030 from lammps/revert-2018-cmake_kim-api_find 
Revert "cmake: move kim-api detection to cmake config"
 2020-04-27 16:16:55 -04:00