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c0ee491f18
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protect unconditional "#pragma GCC" with if defined(__GNUC__)
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2022-02-03 19:47:52 -05:00 |
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7d0b4cc131
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make portable to cross-compiler
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2022-02-03 18:00:12 -05:00 |
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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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79fbbd4f33
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Cleaned up the API of amoeba and hippo to remove unncessary arguments
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2021-10-04 14:40:58 -05:00 |
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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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0f0f6a51de
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Renamed sp_polar to sp_amoeba, and replaced special_wscale with special_hal for amoeba
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2021-10-02 16:02:44 -05:00 |
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5a6426bf96
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Only transfer data arrays that are needed in each kernel
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2021-10-02 00:56:15 -05:00 |
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f4d3d3a2b5
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Gradually cleaned up and removed redundancy in amoeba and hippo
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2021-10-02 00:09:53 -05:00 |
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f126f785a4
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Removed duplicates in the amoeba kernels
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2021-10-01 10:19:17 -05:00 |
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3328ac0df2
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Attempted to remove some redundancy in data transfers in the amoeba kernels; keeping HIPPO independent of AMOEBA for now
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2021-10-01 09:58:21 -05:00 |
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ad9d45639e
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Fixed bugs with damprep where ucl_powr in mixed precision failed with a negative single-reprecision base
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2021-09-29 12:32:08 -05:00 |
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01381b7f54
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Fixed bugs in the repulsion kernel, now working correctly with the double precision mode
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2021-09-29 11:57:25 -05:00 |
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4be44c386f
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Added necessary arguments to the hippo repulsion kernel
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2021-09-29 09:40:33 -05:00 |
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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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17edd797a7
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Adding API for the repulsion term to hippo/gpu
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2021-09-28 23:42:04 -05:00 |
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b95508125b
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Adding the repulsion kernel for hippo
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2021-09-28 23:24:34 -05:00 |
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6286a119b3
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Removed precompute() in hippo
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2021-09-28 23:12:07 -05:00 |
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