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646ef15d83
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more consistent way to disable fast math for Intel OpenCL with double precision
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2023-03-05 07:18:12 -05:00 |
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2aff321187
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Revert "use sin(x+pi/2) instead of cos(x) on Intel OpenCL with double precision"
This reverts commit fa38047749
It is no longer needed since we disable fast math with
Intel OpenCL and double precision setting.
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2023-03-05 07:04:20 -05:00 |
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14cb8576f4
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Update Kokkos library in LAMMPS to v4.0
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2023-03-03 09:22:33 -07:00 |
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9cdb9283ca
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another workaround for Intel GPU with OpenCL and double precision
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2023-03-03 03:08:03 -05:00 |
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fa38047749
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use sin(x+pi/2) instead of cos(x) on Intel OpenCL with double precision
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2023-03-02 18:47:34 -05:00 |
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2ccfe635ce
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Removed the outdated CUDA_PROXY flag, using CUDA_MPS_SUPPORT consistently in CMake and traditional builds
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2023-03-01 16:38:50 -06:00 |
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2511872823
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Updated GPU.cmake and Makefile.cuda_mps to not error out with exclusive process mode with the CUDA MPS server in use
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2023-02-28 00:41:47 -06:00 |
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ea73ddcb59
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remove all files and dirs relevant to the fix latte command
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2023-02-24 16:13:50 -07:00 |
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f775de1884
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Fix Kokkos compile error with NVIDIA Hopper GPU
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2023-02-15 10:02:25 -07:00 |
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88ccd546d8
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Fixed bugs with gauss/gpu in bonded systems, including factor_lj in forces and energies
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2023-02-09 23:55:14 -06:00 |
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04bed1a6e0
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roll back changes for vec3_scale() and vec3_scaleadd() and use temporary vector
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2023-02-08 20:32:47 -05:00 |
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09099dd29f
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correct preprocessor logic for non-Linux machines
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2023-02-08 16:45:16 -05:00 |
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f67d378230
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update comment and architecture name
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2023-02-08 14:45:50 -05:00 |
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912f046cd7
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recover compilation of tersoff kernels with CUDA
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2023-02-08 11:16:46 -05:00 |
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30abe68c82
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recover kernel failure for tersoff with mixed and single precision
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2023-02-08 09:13:04 -05:00 |
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3b4c873beb
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another OpenCL bugfix attempt from Trung
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2023-02-07 17:31:43 -05:00 |
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d170f83c6d
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add experimental Ada CUDA architecture support for conventional make builds.
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2023-02-07 13:31:55 -05:00 |
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bde2867251
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Make Kokkos configuration compatible with RTX40x0 generation consumer GPUs
@stanmoore1 is this the correct way add this?
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2023-02-07 08:40:04 -05:00 |
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acf7f9184d
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fix failing unit tests with OpenCL
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2023-02-06 18:40:59 -05:00 |
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0885edc154
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re-enable new neighbor lists with CUDA 12.0 and later
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2023-02-05 03:02:19 -05:00 |
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12079c32de
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Merge branch 'develop' into fix-mdi-qmmm
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2023-02-02 13:10:55 -07:00 |
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3d3bd0d7f2
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Merge branch 'develop' into collected-small-fixes
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2023-02-02 02:40:50 -05:00 |
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b8b5e385b6
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Merge pull request #3630 from akohlmey/download-fallback
Fallback URLs for downloading external libraries
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2023-02-01 14:40:13 -05:00 |
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89b37c51df
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implement download fallback for traditional make build
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2023-02-01 06:47:25 -05:00 |
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957f98ddb7
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Merge branch 'develop' into collected-small-fixes
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2023-01-31 20:42:05 -05:00 |
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83b578f604
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BUGFIX: update ML_PACE library version (that fix compilation issue with nvcc)
extra update doc/src/pair_pace.rst
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2023-01-31 21:08:32 +01:00 |
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e7bcdc63e5
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add instructions for running 2-water QMMM PySCF problem
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2023-01-31 07:43:20 -07:00 |
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daf23068df
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update n2p2 lib version for traditional make, too.
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2023-01-31 07:40:13 -05:00 |
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4f0245d542
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make Kokkos lib compatible with musl-libc
Note: this was adapted from https://github.com/kokkos/kokkos/pull/5678
to be usable without requiring C++17
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2023-01-27 12:21:13 -05:00 |
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34e8a74989
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apply changes suggested by clang-tidy
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2023-01-27 11:49:43 -05:00 |
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b7dfa3db05
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Whack extra files from #3532
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2023-01-26 15:12:34 -07:00 |
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5bd7b95e60
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Merge pull request #3613 from lammps/gpu-neigh-macos
Attempted to allow GPU acceleration on MacOS with neighbor builds on …
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2023-01-25 13:34:52 -05:00 |
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6fefd8821a
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Attempted to allow GPU acceleration on MacOS with neighbor builds on the device by enforcing the old neighbor list code path (will revisit)
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2023-01-25 10:42:55 -06:00 |
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722e583b59
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use available introspection API to get accumulator data type. update name of flag.
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2023-01-25 05:22:49 -05:00 |
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adf43d7fee
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Fixed the issues with some OpenCL implementation to avoid errors casting changing the pointer address spaces
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2023-01-25 00:02:25 -06:00 |
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64b5ad8966
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Merge branch 'develop' into amoeba-gpu
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2023-01-24 20:22:59 -05:00 |
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aaa918cbe7
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Fixed bugs with access mode on the host side of thetai[1-3]
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2023-01-24 17:05:48 -06:00 |
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5014e04341
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Removed commented out code, ensured that ic_kspace is not nullptr when call precompute_kspace for hippo/gpu
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2023-01-24 08:40:08 -06:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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8e79e2efa5
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More cleanup, fixed bugs with hippo fphi kernels for mixed precision
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2023-01-23 00:18:42 -06:00 |
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658328dd9d
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Added a note in the amoeba doc page on the not-yet resolved issue with integrated GPUs, removed commented out and debugging stuffs in the AM/HP kernels
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2023-01-22 17:24:15 -06:00 |
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4d545b3539
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remove Fortran library and the styles based on it from MESONT package
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2023-01-20 18:29:54 -05:00 |
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ef692258b4
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Merge pull request #3532 from stanmoore1/kk_occupancy
Update Kokkos version in LAMMPS to 3.7.1
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2023-01-20 17:52:05 -05:00 |
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6477b19702
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Backport kokkos 4dab4e0 from @weinbe2
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2023-01-20 11:12:09 -07:00 |
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4ee8cd8bf5
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fix broken Lepton library compilation for traditional make build system
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2023-01-20 12:13:31 -05:00 |
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936ef7f92a
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Backport more Kokkos changes
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2023-01-20 07:40:52 -07:00 |
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13d4344999
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Merge branch 'develop' of github.com:lammps/lammps into kk_occupancy
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2023-01-20 07:32:46 -07:00 |
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819ab9f2ff
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portability improvements for Solaris/OpenIndiana
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2023-01-19 17:36:02 -05:00 |
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8eb722a32a
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Enforced synchronous host-device transfers for cgrid_brick and fdip arrays
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2023-01-19 13:22:27 -06:00 |
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03ab42fd52
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correct calling sequence for matching argument types
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2023-01-19 08:57:24 -05:00 |
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