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9c6e88f575
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use plumed version 2.8.3 by default
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2024-02-09 05:09:47 -05:00 |
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953e01d2c4
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Linux to Windows cross-compilation is only supported by CMake
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2024-02-09 03:44:01 -05:00 |
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031cef558e
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silence unused parameter warnings in the gpu lib tree
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2024-02-06 20:18:43 -05:00 |
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f7fdad8bc5
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update external MDI library to version 1.4.26
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2024-01-23 21:21:04 -05:00 |
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5ece2139e8
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remove tabs and trailing whitespace
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2024-01-21 10:02:41 -05:00 |
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795d6e4420
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silence some more compiler warnings in CUDA code
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2024-01-21 09:36:10 -05:00 |
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b8ba3da4e2
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silence a few more compiler warnings
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2024-01-21 00:35:36 -05:00 |
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80ef8656e8
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remove some more dead code to silence compiler warnings
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2024-01-20 23:11:20 -05:00 |
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35a6bf0cac
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silence compiler warning
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2024-01-20 22:59:23 -05:00 |
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48e83b2298
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remove unused parameter and silence compiler warnings
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2024-01-18 22:55:02 -05:00 |
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991663feff
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Avoid (harmless) errors when shutting down the GPU.
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2024-01-18 22:42:32 -05:00 |
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9c4597b5e9
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more GPU package cleanup from Trung
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2024-01-17 16:12:36 -05:00 |
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6f0fab8b08
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bugfix for pair style coul/slater/long/gpu from Trung
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2024-01-15 12:29:05 -05:00 |
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b041ac7454
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backport bugfix for Kokkos with SYCL from upstream
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2024-01-12 13:30:16 -05:00 |
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b5aa04c36a
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remove unused variable
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2024-01-11 18:52:23 -05:00 |
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1e0d0e327c
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Merge pull request #4004 from akohlmey/collected-small-changes
Collected small changes and updates
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2023-12-13 16:25:16 -05:00 |
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0c4a1cb21d
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Merge pull request #4009 from ndtrung81/gpu-updates-Dec23
GPU package updates Dec 2023
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2023-12-13 11:59:10 -05:00 |
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304e141f24
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add missing define to GNU make based build of pace library as well
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2023-12-13 11:46:01 -05:00 |
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0b35b98722
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add missing define to fix building ML-PACE with conventional build
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2023-12-13 11:30:17 -05:00 |
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569c23a1e6
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Fixed typo with the kernel names in lj/cut/coul/cut/soft
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2023-12-12 22:54:50 -06:00 |
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669782cd5f
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Saved some exp operations
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2023-12-11 21:26:12 -06:00 |
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93f8ada8dc
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Fixed ecoul issue with the coul/slater/long kernels
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2023-12-11 21:21:31 -06:00 |
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6e0e1dc44f
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Fixed atom force issues with the coul/long/slater kernels
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2023-12-11 17:10:43 -06:00 |
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76bf35fa4d
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Added -allow-unsupported-compiler to nvcc for both CMake and traditional CUDA builds
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2023-12-10 14:42:27 -06:00 |
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e727ec1eac
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Fixed compiling bugs revealed by CUDA builds, removed unused variables
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2023-12-09 16:46:10 -06:00 |
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267e360bac
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Fixed bugs with acquiring depsh from lib/gpu, updated the doc page
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2023-12-09 15:39:54 -06:00 |
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3830711dec
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Added the GPU version of sph/heatconduction
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2023-12-09 15:15:13 -06:00 |
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54a6143e9e
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Updated the doc pages for sph/lj/gpu and sph/taitwater/gpu
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2023-12-08 14:27:00 -06:00 |
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46a670889d
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Added BaseSPH for sph pair styles, fixed bugs with per-type arrays
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2023-12-08 14:09:39 -06:00 |
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0f78afc66f
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Added atom tag for dpd to work with tag and v
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2023-12-08 00:20:53 -06:00 |
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7fad795141
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Added pair sph/taitwater/gpu in src/GPU
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2023-12-08 00:10:01 -06:00 |
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cad4c25750
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Adding sph/taitwater in lib/gpu
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2023-12-07 17:22:45 -06:00 |
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6fe16c7606
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Added pair style sph/lj/gpu in src/GPU, removed commented codes
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2023-12-07 14:33:47 -06:00 |
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fef28c9daa
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Updated sph_lj kernels
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2023-12-07 11:41:37 -06:00 |
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379d3c8e20
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Updated host_esph to extra data and cut to coeff
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2023-12-07 11:06:17 -06:00 |
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26c7358a84
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Working on sph_lj kernels
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2023-12-07 10:24:25 -06:00 |
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1849df15e0
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Removed unused member functions in edpd
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2023-12-07 10:16:40 -06:00 |
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0940793537
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Updated the coul_soft and coul_long_soft kernels with forces as acctyp3
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2023-12-07 09:23:49 -06:00 |
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fe96d9f836
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Added the GPU version of pair edpd and mdpd
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2023-12-05 13:34:37 -06:00 |
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086cf49a8c
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Added the GPU version of coul/slater/long
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2023-12-05 13:32:33 -06:00 |
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9588ddabf6
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Added the GPU versions of lj/cut/coul/cut/soft and lj/cut/coul/long/soft
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2023-12-05 13:30:26 -06:00 |
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87c9891c07
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Merge remote-tracking branch 'public-lammps/develop' into feature/zbl
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2023-11-28 09:13:37 +01:00 |
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99f0a7aa8e
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upd version string in ML-PACE package
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2023-11-27 22:38:35 +01:00 |
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c0631c9bd2
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add per-atom array corerep_factor to all four pair styles: pace, pace/extrapolation, pace/kk, pace/extrapolation/kk
upd PACELIB_URL to v.2023.11.25 (+md5sum) in ML-PACE.cmake and Install.py
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2023-11-25 23:04:18 +01:00 |
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10f207b986
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Merge pull request #3992 from akohlmey/linalg-lapack-3.12
Update internal linear algebra library to LAPACK 3.12
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2023-11-24 19:16:02 -05:00 |
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2a1af662d4
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update to LAPACK 3.12
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2023-11-24 15:29:14 -05:00 |
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77549414ae
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- implementation of ZBL-core repulsion with smooth transition from ACE to ZBL + Kokkos implementation
- automatic BBasis(.yaml) to CTildeBasis(.yace) conversion for pair_pace
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2023-11-22 10:19:18 +01:00 |
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3306b95589
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Update Kokkos library in LAMMPS to v4.2
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2023-11-21 15:02:12 -07:00 |
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d29ae7af92
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upd ML-PACE.cmake and Install.py (new version v.2023.10.04 and checksum) that should fix build issues with KOKOKOS
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2023-10-13 12:05:28 +02:00 |
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0536e0e7b3
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upd Install.py (new version v.2023.10.04.pre and checksum)
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2023-10-04 12:38:25 +02:00 |
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