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1067 Commits

Author SHA1 Message Date
Axel Kohlmeyer d1b4af60a3
disable GPU binning via CUDPP by default and describe why 2021-03-16 11:58:47 -04:00
Axel Kohlmeyer a28d9a6e69
activate workaround for problems with new GPU code neighbor lists 2021-03-11 22:06:10 -05:00
Richard Berger 70ca055113
Add workaround to compile with HIP, new neighbor code still needs to be ported 2021-02-23 11:28:05 -05:00
Richard Berger 2a0b7a26c0
Add missing cq() getter 2021-02-23 11:26:07 -05:00
Richard Berger 446a068159
Use hipGetDeviceProperties to avoid int overflows 2021-02-23 10:14:05 -05:00
Richard Berger d44af3256d
Fix lal_charmm.cu to support HIP compilation 2021-02-23 09:51:27 -05:00
Michael Brown 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
Axel Kohlmeyer f367e66aba
documentation corrections, spelling fixes and updates 2021-02-17 18:47:35 -05:00
Axel Kohlmeyer e575c5fa29
-fopenmp implies -fopenmp-simd 2021-02-17 18:30:02 -05:00
Axel Kohlmeyer 1e5a73c468
silence warnings when using default OpenCL headers. Pick OpenCL v2.1 as default. 2021-02-17 17:36:35 -05:00
Michael Brown 721c6d96cc Removing Makefile.opencl from lib/gpu 2021-02-16 00:36:37 -08:00
Michael Brown e7e2d2323b Feb2021 GPU Package Update - GPU Package Files 2021-02-15 08:20:50 -08:00
Axel Kohlmeyer 9cdacbdebd
apply cast to first variable in sequence of multiplications 2021-02-07 21:18:54 -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
Giacomo Fiorin 5573d01079
Use typecast to silence CodeQL warnings 2021-02-06 18:18:52 -05:00
Axel Kohlmeyer 754a469a01
add variable for handling cuda-mps-server 2021-02-05 16:43:51 -05:00
Axel Kohlmeyer 4166235be6
synchronize settings with CMake support 2021-02-05 16:43:18 -05:00
Stan Gerald Moore d8e2f90632 Update Kokkos library in LAMMPS to v3.3.1 2021-01-22 21:02:05 -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 7b87f45d1a
Merge pull request #2554 from akohlmey/accelerator-introspection 
Add accelerator introspection functionality
 2021-01-18 11:59:00 -05:00
Axel Kohlmeyer efda7559c0
Merge branch 'master' into accelerator-introspection 2021-01-16 00:15:07 -05:00
Axel Kohlmeyer 8407145e71
remove obsolete makefiles from lib/gpu based on info from @ndtrung81 2021-01-15 14:51:29 -05:00
Axel Kohlmeyer 2a508ee976
Merge pull request #2555 from ndtrung81/gpu-makefiles 
Improvements to the GPU library Makefiles
 2021-01-15 14:25:19 -05:00
Trung Nguyen 537019f91f Made Nvidia.makefile and Opencl.makefile more compact, stored their older version 2021-01-13 22:52:01 -06:00
Trung Nguyen 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
Axel Kohlmeyer 56909e88b1
implement accelerator introspection for GPU package 2021-01-11 17:03:23 -05:00
Stan Moore f2bdd4654e Update from master 2021-01-06 08:15:37 -07:00
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
Stan Gerald Moore eea14c55a9 Update Kokkos library in LAMMPS to v3.3.0 2020-12-22 08:52:37 -07:00
Richard Berger 4c7f71bef3
Merge branch 'master' into mliappy3 2020-12-18 09:16:44 -05:00
Richard Berger 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
Ryan S. Elliott 7f29c56c8f
update for kim-api-2.2.1 2020-12-14 00:03:59 -06:00
Axel Kohlmeyer 77168b5105
delete hack 2020-12-07 18:32:11 -05:00
Axel Kohlmeyer 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
Stan Moore a67c4d8d05 Fix Kokkos verison 2020-11-30 12:23:33 -07:00
Stan Moore a6037a957f Update Kokkos library in LAMMPS to v3.2.1 2020-11-30 10:36:13 -07:00
Ryan S. Elliott 968ca6f7ba
Add missing updates to conventional build system 2020-11-22 02:40:17 -06:00
Tim Bernhard 4be2a99977 Fix casing of the word GitHub 2020-11-10 14:20:52 +01:00
Axel Kohlmeyer f23d831a90
update cslib homepage URLs to use https:// 2020-10-21 16:53:30 -04:00
Axel Kohlmeyer 28641bcbc7
Merge pull request #2402 from ndtrung81/gpu-dpd 
Allowed dpd/tstat/gpu and dpd/gpu to work together in pair style hybrid
 2020-10-14 17:18:02 -04:00
Trung Nguyen 67803fe17f Minor cleanup for dpd/tstat in the GPU library 2020-09-28 11:41:39 -05:00
Axel Kohlmeyer 28812b1ea7
Merge pull request #2381 from akohlmey/collected-small-changes 
Collected small changes
 2020-09-24 16:17:28 -04:00
Axel Kohlmeyer 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
Vsevak 459d51bbea Do not disable atomics for HIP 
atomics are disabled for NVIDIA 1.0 cards, which should not affect ROCm HIP
 2020-09-22 22:34:24 +03:00
Axel Kohlmeyer 7b4304577a
add -std=c++11 flag to compilation of all .cpp files on Linux 2020-09-22 10:58:54 -04:00
Axel Kohlmeyer 2d7b6a9008
remove dead code 2020-09-22 10:12:59 -04:00
Giacomo Fiorin 7deb773440 Update Colvars to version 2020-09-17 
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
Trung Nguyen 2c17652ad6 Created another static instance for dpd/tstat in the GPU library 2020-09-18 10:28:52 -05:00
Axel Kohlmeyer 4e304177a1
Merge pull request #2356 from giacomofiorin/colvars-update 
Update Colvars to version 2020-07-07
 2020-09-16 23:37:02 -04:00