3d5897c926
Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types.
2021-04-18 01:40:33 -07:00
18e5e42ce3
minor change
2021-04-18 04:30:59 +03:00
a91e904f34
minor changes
2021-04-17 14:56:16 +03:00
7a97331e51
add support for Plumed2 version 2.5.7, 2.6.3, 2.7.1
2021-04-16 12:38:00 -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
22a337b393
Updated READMEs in lib/pace and src/USER-PACE
2021-04-08 13:00:20 -06:00
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
73ee7805dc
remove GPL3 license terms from src/USER-PACE/pair_pace.*
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delete lib/pace/CMakeLists.txt
2021-04-08 12:13:33 +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
f6f383bf99
add .gitignore file to lib/pace folder
2021-04-07 19:29:22 -04:00
0496626533
Merge branch 'master' into feature/user-pace
2021-04-07 16:26:26 -04:00
5d00fa7ec5
update constants for lj/cubic/gpu from CPU version
2021-04-07 14:00:14 -04:00
29c78d022a
add lib/pace/Makefile.lammps
2021-04-07 19:54:35 +02:00
3e3f66adac
Merge branch 'master' into smooth-gpu
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Added gpu acceleration for smooth pair_style.
2021-04-07 14:15:33 +03:00
3de3302767
remove source files from lib/pace;
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add lib/pace/Install.py to automatically download the source files from github/ICAMS/lammps-user-pace;
add lib/pace/CMakeLists.txt to build libpace.a
add lib/pace/README
update src/USER-PACE/Install.sh
2021-04-07 12:20:24 +02:00
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
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
7b9dfb296d
Renamed pair style, user package: nnp => hdnnp
2021-04-01 00:35:17 +02:00
6dfd475175
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-03-31 23:24:11 +02:00
9e412bb7a6
Fixing bug with GPU neighboring when using builds supporting CUDPP.
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...introduced in Feb 2021 GPU package update. Manifests when GPU library is built with -DUSE_CUDPP and -DLAL_USE_OLD_NEIGHBOR (latter forced with CUDA 11.2).
2021-03-31 11:42:39 -07:00
dca9cd9c1c
Kept the .cubin files so that they are only rebuilt whenever changes are made to the relevant source files
2021-03-29 13:46:16 -05:00
7662cfe28d
Merge /home/ndtrung/Codes/lammps-git into eam-gpu
2021-03-29 13:33:31 -05:00
8d18051232
acceleration for pair_style lj/smooth
2021-03-18 20:48:57 +03:00
2a6fcee5e0
add missing file (was ignored by default)
2021-03-16 23:42:06 -04:00
125ae33ccf
convert plugin functionality into a package
2021-03-16 23:00:16 -04:00
d1b4af60a3
disable GPU binning via CUDPP by default and describe why
2021-03-16 11:58:47 -04:00
a28d9a6e69
activate workaround for problems with new GPU code neighbor lists
2021-03-11 22:06:10 -05:00
ca88f97a4b
added acceleration of lj/smooth on gpu
2021-03-12 01:40:52 +03:00
e32d059d26
lj/smooth/gpu
2021-03-06 23:43:25 +03:00
4960aeb3c8
error on line 194
2021-03-06 23:39:37 +03:00
d5c3e1786a
Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu pair style eam is used for only a subset of the pair types. eam being the first substyle works correctly, but otherwise will give incorrect forces
2021-03-02 13:05:37 -06:00
ed53e2bbff
Add ignored Makefile.lammps in lib/nnp
2021-02-25 14:02:00 +01:00
0c583fff7d
Allow for -DLAMMPS_BIGBIG compilation
2021-02-25 11:54:37 +01:00
992d0e13aa
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
2021-02-24 23:37:21 +01:00
037441b502
More documentation, added citation in source
2021-02-24 23:35:21 +01:00
e713a931d3
Added lots of docs, finished CMake script
2021-02-24 17:57:24 +01:00
70ca055113
Add workaround to compile with HIP, new neighbor code still needs to be ported
2021-02-23 11:28:05 -05:00
2a0b7a26c0
Add missing cq() getter
2021-02-23 11:26:07 -05:00
446a068159
Use hipGetDeviceProperties to avoid int overflows
2021-02-23 10:14:05 -05:00
d44af3256d
Fix lal_charmm.cu to support HIP compilation
2021-02-23 09:51:27 -05:00
7e411f2b12
New makefile in lib/nnp/ dir, updated Install.sh
2021-02-23 14:05:06 +01:00
45c782308c
Fixing issue from recent GPU package update with OMP_NUM_THREADS env being overridden in GPU library.
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Fixing race condition with OpenMP for GPU styles using torque (missed in regression tests due to the first fix)
Documenting GPU package option for setting the number of threads (consistent with USER-INTEL and USER-OMP).
2021-02-18 21:08:18 -08:00
f367e66aba
documentation corrections, spelling fixes and updates
2021-02-17 18:47:35 -05:00
e575c5fa29
-fopenmp implies -fopenmp-simd
2021-02-17 18:30:02 -05:00
1e5a73c468
silence warnings when using default OpenCL headers. Pick OpenCL v2.1 as default.
2021-02-17 17:36:35 -05:00
721c6d96cc
Removing Makefile.opencl from lib/gpu
2021-02-16 00:36:37 -08:00
e7e2d2323b
Feb2021 GPU Package Update - GPU Package Files
2021-02-15 08:20:50 -08:00
