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
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
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
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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
77168b5105
delete hack
2020-12-07 18:32:11 -05:00
3f5a896aab
update build system to make it auto-adapt to include python support or not into MLIAP
2020-12-07 17:35:10 -05:00
a67c4d8d05
Fix Kokkos verison
2020-11-30 12:23:33 -07:00
a6037a957f
Update Kokkos library in LAMMPS to v3.2.1
2020-11-30 10:36:13 -07:00
968ca6f7ba
Add missing updates to conventional build system
2020-11-22 02:40:17 -06:00
4be2a99977
Fix casing of the word GitHub
2020-11-10 14:20:52 +01:00
f23d831a90
update cslib homepage URLs to use https://
2020-10-21 16:53:30 -04:00
28641bcbc7
Merge pull request #2402 from ndtrung81/gpu-dpd
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Allowed dpd/tstat/gpu and dpd/gpu to work together in pair style hybrid
2020-10-14 17:18:02 -04:00
67803fe17f
Minor cleanup for dpd/tstat in the GPU library
2020-09-28 11:41:39 -05:00
28812b1ea7
Merge pull request #2381 from akohlmey/collected-small-changes
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Collected small changes
2020-09-24 16:17:28 -04:00
9df1bb4db0
remove obsolete makefiles. Makefile.xk7 is on death watch but Blue Waters still has such nodes
2020-09-22 17:47:14 -04:00
459d51bbea
Do not disable atomics for HIP
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atomics are disabled for NVIDIA 1.0 cards, which should not affect ROCm HIP
2020-09-22 22:34:24 +03:00
7b4304577a
add -std=c++11 flag to compilation of all .cpp files on Linux
2020-09-22 10:58:54 -04:00
2d7b6a9008
remove dead code
2020-09-22 10:12:59 -04:00
7deb773440
Update Colvars to version 2020-09-17
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Small changes
Implement global map of components (@HanatoK)
https://github.com/Colvars/colvars/pull/363
Format code examples with colored background (@giacomofiorin)
https://github.com/Colvars/colvars/pull/361
replaced jacobi() with an open-source version (@jewettaij)
https://github.com/Colvars/colvars/pull/360
2020-09-18 17:09:18 -04:00
2c17652ad6
Created another static instance for dpd/tstat in the GPU library
2020-09-18 10:28:52 -05:00
4e304177a1
Merge pull request #2356 from giacomofiorin/colvars-update
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Update Colvars to version 2020-07-07
2020-09-16 23:37:02 -04:00
6315b277c8
Revert commit 14dfd3876a which walked-back
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the NULL->nullptr changes for lib/awpmd.
Then, hand-applied a minor cleanup to comments, ala Axel's changes to the
rest of the codebase.
2020-09-14 12:05:46 -06:00
430d151660
Revert commit 05d41cd50d which walked-back
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the NULL->nullptr changes for lib/poems.
Then, hand-applied a minor cleanup to comments, ala Axel's changes to the
rest of the codebase.
2020-09-14 12:05:46 -06:00
