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21007 Commits

Author SHA1 Message Date
Richard Berger aad8659788 Reduce CUDA footprint in containers 2020-04-29 20:02:25 -04:00
Christoph Junghans 600d357155 cmake: disable installing of static libs 2020-04-29 16:26:56 -06:00
Steve Plimpton 18c63ade92 clarified AMD quote from review paper 2020-04-29 16:14:52 -06:00
Richard Berger 633651fa56 Add valgrind, gdb to containers and clean caches 2020-04-29 17:32:19 -04:00
Stan Moore 63a2f17410 Merge branch 'master' of https://github.com/lammps/lammps into kk_compute_coord_atom 2020-04-29 15:16:52 -06:00
Richard Berger 8235c48f49 Avoid errors due to host Lmod in containers 
These changes ensure that environment variables that are automatically passed
to the container don't interfere with Lmod inside of the container. The previous
implementation would not take care of sticky packages from the outside and Lmod
would try to reload them.

Note that Lmod defines the 'module' bash function, which doesn't propagate to
the final shell when using 'singularity shell'. If the 'module' command is needed
a login shell needs to be launched:

$ singularity exec <CONTAINER> bash -l
 2020-04-29 17:01:55 -04:00
Richard Berger 82b1fc717f Add missing python36 and hdf5-devel to CentOS containers 2020-04-29 16:46:22 -04:00
Stan Moore 0588232a34 Fix rare issue in Kokkos neighlist 2020-04-29 14:29:18 -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
Axel Kohlmeyer 846146c9d4
correct minor formatting and markup issues 2020-04-28 17:23:16 -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
Axel Kohlmeyer 681878aa24
Merge branch 'master' into viscosity 2020-04-28 17:11:04 -04:00
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