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1107 Commits

Author SHA1 Message Date
Axel Kohlmeyer e613da98d6
Merge pull request #2650 from akohlmey/plugin-loader 
New PLUGIN package with a LAMMPS plugin loader command
 2021-04-02 15:08:44 -04:00
Axel Kohlmeyer e85f945d8e
fix typos 2021-03-26 23:12:29 -04:00
Axel Kohlmeyer 1710fb86d3
when using INTEL_LR_THREADS from C++11 we must add the threads library 2021-03-18 20:33:36 -04:00
Axel Kohlmeyer 125ae33ccf
convert plugin functionality into a package 2021-03-16 23:00:16 -04:00
Axel Kohlmeyer 31009b0517
Merge branch 'master' into plugin-loader 2021-03-16 19:46:21 -04:00
Axel Kohlmeyer d1b4af60a3
disable GPU binning via CUDPP by default and describe why 2021-03-16 11:58:47 -04:00
Axel Kohlmeyer e6d8209b9d
use new intel LLVM based fortran compiler as well 2021-03-15 00:06:58 -04:00
Axel Kohlmeyer ec2be3f8bc
add preset for Intel's new oneAPI LLVM based compiler 2021-03-13 13:07:25 -05:00
Axel Kohlmeyer 347db1458d
always link with libdl.so/.a or equivalent except on windows 2021-03-11 22:34:23 -05:00
Axel Kohlmeyer 88962784aa
silence warnings when compiling/linking the LAMMPS main object with nvcc_wrapper 2021-03-11 14:03:57 -05:00
Axel Kohlmeyer 897c337e1c
apply suggested improvements and clarifications 2021-03-03 21:27:05 -05:00
Axel Kohlmeyer 26086e04a5
add option to set the runtime path on installation (vs. the default to remove it) 2021-03-03 17:59:05 -05:00
Axel Kohlmeyer 441279d935
don't use custom debug library postfix for libOpenCL.a 2021-02-25 10:30:39 -05:00
Axel Kohlmeyer 7d1670d91c
cuda 11.0 does not support sm_86, it was added in 11.1 2021-02-23 14:23:54 -05:00
Axel Kohlmeyer ce4dc4e2c6
Merge pull request #2617 from akohlmey/build-opencl-loader 
Build and link a static OpenCL ICD loader library by default instead of  system OpenCL lib
 2021-02-22 13:37:17 -05:00
Axel Kohlmeyer 4786391fad
must explicitly register fix gpu 2021-02-21 20:40:11 -05:00
Axel Kohlmeyer e0e89c588b
correct library prefix name use also for building libyaml 2021-02-21 17:11:38 -05:00
Axel Kohlmeyer db95552f2b
update md5sum for updated archive (again) 2021-02-21 16:42:30 -05:00
Axel Kohlmeyer 1a68d761a3
correct how to construct the path to the generated OpenCL lib 2021-02-21 16:21:45 -05:00
Axel Kohlmeyer 06f6766ed6
CMAKE_FIND_LIBRARY_PREFIXES is a path. must use plain "lib" instead, but there is a variable for the suffix 2021-02-21 16:20:36 -05:00
Axel Kohlmeyer 0c6671ad64
do not always add styles that depend on other packages 2021-02-21 11:06:58 -05:00
Axel Kohlmeyer 70327861b2
update for improved OpenCL stub driver with tests 2021-02-21 09:43:56 -05:00
Axel Kohlmeyer d025b281cf
Build and link a static OpenCL loader library for all platforms 2021-02-21 01:28:44 -05:00
Axel Kohlmeyer d5917652d4
remove output that is no longer necessary. settings are adapted automatically 2021-02-20 23:50:55 -05:00
Axel Kohlmeyer 53fdaa5741
Merge pull request #2603 from wmbrownIntel/gpu-updateFeb2021 
GPU Package Update February 2021
 2021-02-17 19:04:55 -05:00
Axel Kohlmeyer 61585b1eb6
make MPI STUBS a C++ library so its symbols won't collide when loading a real MPI library 2021-02-17 15:02:02 -05:00
Axel Kohlmeyer b37ae4aea6
propagate PIP_OPTIONS change to CMake doc build module 2021-02-16 12:26:59 -05:00
Richard Berger 775446b60f
Add GERYON_NUMA_FISSION define in CMake 2021-02-16 15:03:17 -05:00
Richard Berger d85a5e3290
Remove OCL_TUNE option in CMake 
The GPU package now auto-detects these settings.
 2021-02-16 14:57:10 -05:00
Richard Berger 224da33b22
Add missing fix_nh_gpu files to CMake build 2021-02-16 12:29:50 -05:00
Ryan S. Elliott 515da32215
Fixup errors/issues in cmake/Modules/Packages/KIM.cmake 2021-02-15 16:00:47 -06:00
Axel Kohlmeyer 11341a5b66
enforce documented Python version requirement for MLIAP with Python 2021-02-10 08:57:14 -05:00
Axel Kohlmeyer e7bcd1ea43
must purge python/build folder so we don't inherit outdated files 2021-02-09 14:12:43 -05:00
Axel Kohlmeyer 3d46b084e8
must include LAMMPS_MACHINE suffix when installing python package 2021-02-08 11:08:00 -05:00
Axel Kohlmeyer b8282a1152
search for python 3.9 as preferred version as well 2021-02-08 11:07:13 -05:00
Axel Kohlmeyer 06e484d3e0
make flags for supporting GPU archs consistent, add ampere consumer GPU arch 2021-02-07 15:30:55 -05:00
Axel Kohlmeyer fc8b8d8825
disallow use of CUDPP with CUDA multiprocessor server 2021-02-05 16:44:26 -05:00
Axel Kohlmeyer 11b2a1e1ac
reorder package names to be in 2 groups (non-user, user) and each sorted alphabetically 2021-02-04 14:58:49 -05:00
Stan Gerald Moore af9b796855 Update Kokkos version in KOKKOS.cmake 2021-01-25 13:31:01 -07:00
Stan Gerald Moore 6dfa138037 Update Kokkos version in CMake 2021-01-22 21:08:15 -07:00
Stan Gerald Moore 14aac4d348 Merge branch 'master' of github.com:lammps/lammps into kk_update_3.3.0 2021-01-22 21:01:58 -07:00
Axel Kohlmeyer 4758e43a2e
add support for setting -DLMP_GPU when the GPU package is installed 2021-01-11 10:18:09 -05:00
Stan Moore e5d2ca99d8 Merge branch 'master' of https://github.com/lammps/lammps into kk_update_3.3.0 2021-01-08 11:11:22 -07:00
Stan Moore f2bdd4654e Update from master 2021-01-06 08:15:37 -07:00
Axel Kohlmeyer fec52f6a48
make CMake script formatting more consistent 2020-12-29 10:40:39 -05:00
Axel Kohlmeyer 427d037747
Merge pull request #2508 from athomps/mliappy3 
Add support for Python based models to the MLIAP package
 2020-12-29 09:59:43 -05:00
Axel Kohlmeyer 78a20a988e
add support for plumed version 2.7.0 and make it default 2020-12-23 14:23:39 -05:00
Axel Kohlmeyer e25e32c14e
enabling KOKKOS requires raising the required C++ standard to C++14 2020-12-23 10:43:55 -05:00
Stan Gerald Moore 0c54f07e71 Update CMake Kokkos version 2020-12-22 09:06:05 -07:00
Richard Berger 4c7f71bef3
Merge branch 'master' into mliappy3 2020-12-18 09:16:44 -05:00