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6e8d9cb532
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Port bugfix in Kokkos
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2022-01-19 10:27:02 -07:00 |
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cb796e8b60
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Fix HIP compile issues
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2022-01-17 08:21:52 -07:00 |
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7e92809288
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Merge pull request #3069 from Vsevak/fix-hip-ffast-math
Fix HIP Makefile under lib/gpu
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2022-01-03 11:37:55 -05:00 |
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14e5474174
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restore obsolete compilation settings similar to parallel makefile
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2021-12-27 20:31:42 -05:00 |
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b781410f92
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Delete fast-math flag from Makefile.hip for AMD platforms
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2021-12-28 03:11:02 +03:00 |
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5594a38bb7
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replace explicit Makefile.mpi with symbolic link
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2021-12-27 10:47:23 -05:00 |
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6357f19260
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Added back Makefile.mpi in lib/gpu/ to be consistent with documentation; updated Makefile.*; and removed the unnecessary Makefile.turing
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2021-12-27 00:14:04 -06:00 |
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4f34c4374b
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Merge pull request #3053 from stanmoore1/kk_desul
Enable Kokkos Desul atomics in Makefile to match CMake settings
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2021-12-11 06:12:50 -05:00 |
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abd3df0c5a
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Merge pull request #3040 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2021-12-10 15:51:13 -05:00 |
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0ab0e2747c
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Update comment
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2021-12-10 12:15:10 -07:00 |
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7aeab56eb2
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Enable Kokkos Desul atomics in Makefile to match CMake settings
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2021-12-10 12:09:32 -07:00 |
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65d31dfeb1
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Adjustments to lib/kim/Install.py and docs
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2021-12-01 16:49:00 -06:00 |
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4d4c04dd7c
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include support for building with plumed 2.7.3 and 2.6.5
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2021-12-01 10:56:23 -05:00 |
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b2410ee70b
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Update Kokkos library in LAMMPS to v3.5.0
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2021-11-30 10:57:43 -07:00 |
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564098e629
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Update Kokkos library in LAMMPS to v3.5.0
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2021-11-04 12:45:59 -06:00 |
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c9da75ef85
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Merge pull request #2968 from yury-lysogorskiy/feature/ml-pace-multispecies
Add multi-species support to ML-PACE package
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2021-10-27 16:04:15 -04:00 |
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c0c45be357
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bugfix Fedora CMake compilation
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2021-10-27 17:19:18 +02:00 |
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9895d8436a
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update/clean downloading the ML-PACE/v.2021.10.25.tar.gz
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2021-10-27 16:03:44 +02:00 |
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4551bf4bc0
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yaml-cpp-pace: bugfix in CMakeLists.txt
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2021-10-26 10:19:11 +02:00 |
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52d99700ec
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Download and compile modified YAML-cpp 0.6.3 in namespace YAML_PACE
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2021-10-25 17:34:08 +02:00 |
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ede188652b
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update a few GPU kernels so they can be compiled on GPUs without double precisions support
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2021-10-21 07:33:00 -04:00 |
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87b63f768f
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Only check for GPU double precision support if a GPU is present
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2021-10-18 12:15:05 -04:00 |
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e990a1cf61
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remove ambiguity between "double_precision" class member variable and function
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2021-10-16 21:07:04 -04:00 |
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ef04f6ca69
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Merge pull request #2993 from akohlmey/collected_small_changes
Collected small changes and fixes
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2021-10-14 15:32:42 -04:00 |
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27145d2789
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catch up on refactoring default destructors that were missed previously
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2021-10-14 01:12:04 -04:00 |
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2fba6b44e4
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use '= default' when default functions should be used
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2021-10-13 23:59:05 -04:00 |
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34d54247b6
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Merge branch 'develop' into collected_small_changes
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2021-10-13 22:55:21 -04:00 |
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afad3f42d5
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Report only compatible GPU, i.e. no GPU if mixed/double precision is requested by the hardware does not support it
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2021-10-13 21:15:16 -04:00 |
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88631372ec
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use nullptr instead of NULL or 0 where applicable
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2021-10-12 21:47:02 -04:00 |
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7b6a3c4307
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remove redundant void arguments
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2021-10-12 21:17:46 -04:00 |
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9cf6b927cb
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Merge branch 'master' into collected-small-changes
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
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2021-10-11 21:24:11 -04:00 |
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124f7760d8
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Merge branch 'master' into feature/ml-pace-multispecies
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2021-10-11 07:30:22 -04:00 |
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ba44d6aba2
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must set define to "see" the lammps_open() library function
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2021-10-09 10:20:47 -04:00 |
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dd6e3c1acc
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avoid variable length array and signed vs. unsigned warnings
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2021-10-08 20:07:20 -04:00 |
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203b779622
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also update eigen download for traditional build
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2021-10-02 23:17:08 -04:00 |
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32049c3484
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adopt for new multispecies PACE implementation
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2021-09-29 16:04:09 +02:00 |
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7601001632
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Fix Colvars output files not written with "run 0"
See:
https://github.com/Colvars/colvars/commit/ff2f0d39ee5
which fixes a bug introduced in:
https://github.com/Colvars/colvars/commit/1e964a542b
The message applies to NAMD, but the logic used in LAMMPS when handling "run 0" is very similar.
The Colvars version string is also updated, however this commit does not
include other changes, such as the following:
https://github.com/Colvars/colvars/pull/419
which were not fully completed before the LAMMPS Summer 2021 finalization.
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2021-09-27 13:38:30 -04:00 |
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9da8c932ab
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make check more obvious
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2021-09-25 21:33:10 -04:00 |
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530912a930
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detect double precision support according to OpenCL specs (1.2 and later)
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2021-09-25 07:20:52 -04:00 |
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42dca75225
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add check and suitable error message when fp64 is required but not available
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2021-09-24 12:17:58 -04:00 |
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17ba0d5804
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possible workaround for some GPU package neighbor list issue
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2021-09-22 21:47:32 -04:00 |
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9906486578
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correct paths to downloaded PACE package sources in lib
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2021-09-22 12:40:19 -04:00 |
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afccf1933f
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correctly specify the destructor function name.
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2021-09-20 23:40:14 -04:00 |
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cd3efc3fa8
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initialize all members
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2021-09-17 22:45:26 -04:00 |
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e6fb0e3bd8
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small tweaks
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2021-09-17 16:51:37 -04:00 |
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5411075cc6
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modernize
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2021-09-16 07:44:27 -04:00 |
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00e396c921
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move misplaced #endif and make code more readable
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2021-09-16 07:33:24 -04:00 |
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353b3a2bb3
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reformat for increased readability
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2021-09-16 07:25:04 -04:00 |
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272badfa7f
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small tweaks
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2021-09-15 20:14:06 -04:00 |
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7196a295a6
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small tweaks from static code analysis
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2021-09-15 19:50:52 -04:00 |
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