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.
...
...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.
...
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
9cdacbdebd
apply cast to first variable in sequence of multiplications
2021-02-07 21:18:54 -05:00
06e484d3e0
make flags for supporting GPU archs consistent, add ampere consumer GPU arch
2021-02-07 15:30:55 -05:00
5573d01079
Use typecast to silence CodeQL warnings
2021-02-06 18:18:52 -05:00
754a469a01
add variable for handling cuda-mps-server
2021-02-05 16:43:51 -05:00
4166235be6
synchronize settings with CMake support
2021-02-05 16:43:18 -05:00
d8e2f90632
Update Kokkos library in LAMMPS to v3.3.1
2021-01-22 21:02:05 -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
7b87f45d1a
Merge pull request #2554 from akohlmey/accelerator-introspection
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Add accelerator introspection functionality
2021-01-18 11:59:00 -05:00
efda7559c0
Merge branch 'master' into accelerator-introspection
2021-01-16 00:15:07 -05:00
8407145e71
remove obsolete makefiles from lib/gpu based on info from @ndtrung81
2021-01-15 14:51:29 -05:00
2a508ee976
Merge pull request #2555 from ndtrung81/gpu-makefiles
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Improvements to the GPU library Makefiles
2021-01-15 14:25:19 -05:00
537019f91f
Made Nvidia.makefile and Opencl.makefile more compact, stored their older version
2021-01-13 22:52:01 -06:00
57db3631e5
Added Makefile.cuda for CUDA and Makefile.opencl for OpenCL, similar to what has been done in Makefile.hip for HIP
2021-01-13 22:50:32 -06:00
56909e88b1
implement accelerator introspection for GPU package
2021-01-11 17:03:23 -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
eea14c55a9
Update Kokkos library in LAMMPS to v3.3.0
2020-12-22 08:52:37 -07:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -05:00
588198c5dd
Add --embed to python-config for legacy build
...
Newer versions of Python (v3.9) do not include the python library
in their python-config --ldflags unless you also pass --embed.
2020-12-15 16:10:52 -05:00
7f29c56c8f
update for kim-api-2.2.1
2020-12-14 00:03:59 -06:00
