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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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c3cc4974d1
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silence uninitialized access valgrind warning
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2023-09-21 07:33:03 -04:00 |
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822ad5b866
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change refereces to lib/smd and smd to lib/machdyn and machdyn
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2023-09-13 15:51:41 -04:00 |
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dd18de164a
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avoid legacy compilation failures on recent ubuntu machines that only have python3-config
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2023-08-12 12:41:44 -04:00 |
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2f415c8b62
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bugfix for pair style dpd/gpu from Trung
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2023-08-09 09:42:01 -04:00 |
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0446bdfc00
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work around C++17 issue in AWPMD package
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2023-08-03 21:56:04 -04:00 |
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794e3d11df
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Merge pull request #3670 from stanmoore1/kk_update_4.0
Update Kokkos library in LAMMPS to v4.1.0
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2023-08-03 17:36:22 -04:00 |
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6e9a6e6b0b
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Merge pull request #3856 from akohlmey/remove-mscg-package
Remove MSCG package from LAMMPS distribution
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2023-08-03 17:29:56 -04:00 |
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e0055ea929
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
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2023-08-03 13:42:48 -06:00 |
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021eeae860
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add workaround for failing overhead estimation test on (Intel) GPUs that only support single precision
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2023-07-18 13:24:11 -04:00 |
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74c5ca0996
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move definition of struct containing double to avoid failure on Intel Xe GPU
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2023-07-17 18:34:03 -04:00 |
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fa4a3a0622
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using NBOR_PREFETCH=2 gives errors with Intel Xe GPUs set to 0
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2023-07-17 18:33:21 -04:00 |
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d27ab47ed9
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for clarity
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2023-07-17 18:32:18 -04:00 |
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