7a97331e51
add support for Plumed2 version 2.5.7, 2.6.3, 2.7.1
2021-04-16 12:38:00 -04:00
ee38452f14
fix bug causing a failed download when using cmake -B <dir>
2021-04-12 14:52:17 -04:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
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update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
d1fd2f74d1
update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2
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update lib/pace/Makefile: -O3 optimization
2021-04-08 16:06:05 +02:00
d22d6ad45d
cmake/USER-PACE.cmake: update PACELIB_URL and PACELIB_MD5 (new source files with whitespaces)
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lib/pace: add Makefile, Install.py use make
remove the LICENSE from src/USER-PACE
2021-04-08 11:52:49 +02:00
0151fd00c2
correct CMake support for USER-PACE package and align with recent conventions for downloading external code
2021-04-07 17:37:30 -04:00
0496626533
Merge branch 'master' into feature/user-pace
2021-04-07 16:26:26 -04:00
717faa6515
correctly detect GPU package with CUDA api
2021-04-06 19:12:28 -04:00
00e4bdb2b7
Merge pull request #2692 from arghdos/master
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Porting to new default platform for AMD/HIP in ROCm 4.1
2021-04-06 14:39:30 -04:00
6a99f5b5c5
WIP:
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- no auto-download of user-pace src yet
- lib/pace/*.cpp,*.h are provided explicitly yet.
- implement CMake integration in USER-PACE.cmake and in CMakeLists.txt
2021-04-06 17:24:54 +02:00
cbd439692e
Update cmake/Modules/Packages/KIM.cmake
2021-04-05 15:36:14 -04:00
d4550dbb4b
Update cmake/Modules/Packages/USER-SMD.cmake
2021-04-05 15:32:18 -04:00
88b9e99707
Update cmake/Modules/Packages/GPU.cmake
2021-04-05 15:26:58 -04:00
b718903efc
Update cmake/Modules/Packages/USER-PLUMED.cmake
2021-04-05 15:10:01 -04:00
8ccc19bb2a
Update cmake/Modules/Packages/LATTE.cmake
2021-04-05 15:05:48 -04:00
0277883fb2
Update cmake/Modules/Packages/USER-SCAFACOS.cmake
2021-04-05 15:05:48 -04:00
725332614a
Update cmake/Modules/Packages/MSCG.cmake
2021-04-05 15:05:47 -04:00
42ca8c5ba0
Update cmake/Modules/Packages/VORONOI.cmake
2021-04-05 15:05:47 -04:00
192ee276b1
Update cmake/Modules/Packages/KOKKOS.cmake
2021-04-05 15:05:47 -04:00
e613da98d6
Merge pull request #2650 from akohlmey/plugin-loader
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New PLUGIN package with a LAMMPS plugin loader command
2021-04-02 15:08:44 -04:00
4c2fb7a431
Porting to new default platform for AMD/HIP in ROCm 4.1
2021-04-01 09:43:13 -05:00
1710fb86d3
when using INTEL_LR_THREADS from C++11 we must add the threads library
2021-03-18 20:33:36 -04:00
31009b0517
Merge branch 'master' into plugin-loader
2021-03-16 19:46:21 -04:00
d1b4af60a3
disable GPU binning via CUDPP by default and describe why
2021-03-16 11:58:47 -04:00
347db1458d
always link with libdl.so/.a or equivalent except on windows
2021-03-11 22:34:23 -05:00
88962784aa
silence warnings when compiling/linking the LAMMPS main object with nvcc_wrapper
2021-03-11 14:03:57 -05:00
7d1670d91c
cuda 11.0 does not support sm_86, it was added in 11.1
2021-02-23 14:23:54 -05:00
4786391fad
must explicitly register fix gpu
2021-02-21 20:40:11 -05:00
0c6671ad64
do not always add styles that depend on other packages
2021-02-21 11:06:58 -05:00
d025b281cf
Build and link a static OpenCL loader library for all platforms
2021-02-21 01:28:44 -05:00
53fdaa5741
Merge pull request #2603 from wmbrownIntel/gpu-updateFeb2021
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GPU Package Update February 2021
2021-02-17 19:04:55 -05:00
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
775446b60f
Add GERYON_NUMA_FISSION define in CMake
2021-02-16 15:03:17 -05:00
d85a5e3290
Remove OCL_TUNE option in CMake
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The GPU package now auto-detects these settings.
2021-02-16 14:57:10 -05:00
224da33b22
Add missing fix_nh_gpu files to CMake build
2021-02-16 12:29:50 -05:00
515da32215
Fixup errors/issues in cmake/Modules/Packages/KIM.cmake
2021-02-15 16:00:47 -06:00
11341a5b66
enforce documented Python version requirement for MLIAP with Python
2021-02-10 08:57:14 -05:00
06e484d3e0
make flags for supporting GPU archs consistent, add ampere consumer GPU arch
2021-02-07 15:30:55 -05:00
fc8b8d8825
disallow use of CUDPP with CUDA multiprocessor server
2021-02-05 16:44:26 -05:00
af9b796855
Update Kokkos version in KOKKOS.cmake
2021-01-25 13:31:01 -07:00
6dfa138037
Update Kokkos version in CMake
2021-01-22 21:08:15 -07:00
14aac4d348
Merge branch 'master' of github.com:lammps/lammps into kk_update_3.3.0
2021-01-22 21:01:58 -07:00
4758e43a2e
add support for setting -DLMP_GPU when the GPU package is installed
2021-01-11 10:18:09 -05:00
f2bdd4654e
Update from master
2021-01-06 08:15:37 -07:00
427d037747
Merge pull request #2508 from athomps/mliappy3
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Add support for Python based models to the MLIAP package
2020-12-29 09:59:43 -05:00
78a20a988e
add support for plumed version 2.7.0 and make it default
2020-12-23 14:23:39 -05:00
e25e32c14e
enabling KOKKOS requires raising the required C++ standard to C++14
2020-12-23 10:43:55 -05:00
0c54f07e71
Update CMake Kokkos version
2020-12-22 09:06:05 -07:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -05:00
47d18c9f90
Add KIM_EXTRA_UNITTESTS option
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Add KIM_EXTRA_UNITTESTS option which defaults to OFF
and can be enabled on request to add a corresponding
pre-processor define to do extra tests.
2020-12-15 15:48:49 -06:00
