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1153 Commits

Author SHA1 Message Date
Richard Berger 8ea9179a00
Correct device pointer datatype in HIP UCL_Const 2021-06-02 15:46:57 -04:00
Richard Berger 62423b0c75
Disable new GPU neighbor for HIP 2021-06-02 15:45:06 -04:00
Axel Kohlmeyer b4e5298bf8
Merge pull request #2783 from stanmoore1/kk_update_3.4.1 
Update Kokkos library in LAMMPS to v3.4.1
 2021-05-27 15:10:34 -04:00
Axel Kohlmeyer 76a472d8b8
Merge pull request #2640 from ndtrung81/eam-gpu 
Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu…
 2021-05-27 12:11:13 -04:00
Stan Gerald Moore 7d2f252568 Update Kokkos library in LAMMPS to v3.4.1 2021-05-27 08:45:16 -06:00
Axel Kohlmeyer 9e1db61b41
Merge branch 'master' into pair-style-nnp 2021-05-25 16:44:55 -04:00
Axel Kohlmeyer fdfa761f45
update mesont fortran library sources 2021-05-24 15:53:44 -04:00
Axel Kohlmeyer 63ecb77303
fix some more URLs 2021-05-24 15:38:27 -04:00
Axel Kohlmeyer 7dee0b0633
Merge branch 'gpu-updates' into eam-gpu 2021-05-24 00:24:04 -04:00
Axel Kohlmeyer 0e1fa44b9d
fix compilation error on latest intel OpenCL compiler due to missing tagint definition 2021-05-22 13:16:31 -04:00
Andreas Singraber e01502d349 Finished build doc pages 2021-05-21 18:18:46 +02:00
Trung Nguyen fe93603d15 Merge branch 'eam-gpu' of https://github.com/ndtrung81/lammps into eam-gpu 2021-05-19 10:59:47 -05:00
Trung Nguyen 8af6e58a7f Fixed a bug with the eam kernel for screening out pairs that are excluded by the pair style (when eam is a sub-style in pair hybrid) 2021-05-19 10:56:51 -05:00
Axel Kohlmeyer 5dbf9f754e
Merge branch 'master' into eam-gpu 2021-05-18 14:19:39 -04:00
Andreas Singraber 31a55f1f76 Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp 2021-05-16 22:54:29 +02:00
taylor-a-barnes 7c0d632dfb Fix bug in MDI checksums 2021-05-13 12:08:58 -04:00
taylor-a-barnes 74db24110f Fix bug when using mdi_engine command in parallel 2021-05-12 18:31:10 -04:00
Taylor Barnes b21479e20a Added initial MolSSI Driver interface 2021-05-12 18:31:10 -04:00
Axel Kohlmeyer 058d56cf5c
Merge pull request #2733 from stanmoore1/kk_update_3.4.0 
Update Kokkos library in LAMMPS to v3.4.0
 2021-05-12 17:00:44 -04:00
Stan Moore dfb15e76c3 Merge branch 'master' of https://github.com/lammps/lammps into kk_update_3.4.0 2021-05-12 08:14:03 -06:00
Axel Kohlmeyer 5591b0f33d
Merge branch 'master' into smooth-gpu 2021-05-11 23:59:14 -04:00
Andreas Singraber 2013c478ed Traditional make process auto-download works 
Implemented via Install.py script
 2021-05-12 00:06:31 +02:00
Gurgen 442a829b1e changed author 2021-05-12 00:40:38 +03:00
Gurgen 5865ced9c7 minor change 2021-05-12 00:25:51 +03:00
Gurgen d3186b74f7 updated 2021-05-12 00:14:27 +03:00
gugmelik 5b8763c471 Merge branch 'lammps:master' into smooth-gpu 2021-05-11 22:22:33 +03:00
Richard Berger 85acf0b067
Remove unused imports 2021-05-10 18:42:27 -04:00
Axel Kohlmeyer a687868c69
finalize available GPU hardware introspection functions 2021-05-10 16:34:27 -04:00
Axel Kohlmeyer fbdcfb2f72
preliminary interface to detect whether a viable GPU is present 2021-05-10 09:16:51 -04:00
Axel Kohlmeyer 299ad3b37d
work around bogus device overhead info in OpenCL 2021-05-08 23:43:15 -04:00
Trung Nguyen b3083f1982
Fixed issue with accessing type2frho array in eam energy kernels 2021-05-07 13:43:58 -04:00
Trung Nguyen efd6f7b2d0 Fixed issue with accessing type2frho array in eam energy kernels 2021-05-04 23:12:55 -05:00
Trung Nguyen 7c3a7cb2e4 Merge branch 'master' into eam-gpu 2021-05-04 23:05:29 -05:00
Axel Kohlmeyer b4a70880d9
Merge pull request #2745 from rbberger/gpu_updates 
Updates to the GPU package
 2021-04-30 19:32:44 -04:00
Richard Berger 6029445ab5
Fix tagint datatype with LAMMPS_BIGBIG in OpenCL 
The previous version was trying to use 16 byte integers.
 2021-04-30 12:01:56 -04:00
Axel Kohlmeyer 375f8e7054
support loading OpenCL functions up to the OpenCL 3.0 standard 2021-04-30 09:28:01 -04:00
Richard Berger 8dfcdc4b3c
Revert "activate workaround for problems with new GPU code neighbor lists" 
This reverts commit a28d9a6e69.
 2021-04-29 19:24:28 -04:00
Andreas Singraber f61b02eebf Untested Install.py for traditional make process 2021-04-29 23:40:53 +02:00
Stan Gerald Moore 692da3bf88 Update Kokkos library in LAMMPS to v3.4.0 2021-04-26 16:28:19 -06:00
Andreas Singraber 95285f9365 Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp 2021-04-26 23:52:59 +02:00
Axel Kohlmeyer 7e7a448a08
remove the old versions of the utility function and use the new 2021-04-24 21:33:36 -04:00
Richard Berger 24314b2316
Formatting 2021-04-23 16:36:01 -04:00
Richard Berger 8ba1b59d8d
Correct fprintf statement in debug code 2021-04-23 16:34:12 -04:00
Richard Berger 0632922a9b
Explicitly check for subgroup support instead of CL version 2021-04-22 12:54:13 -04:00
Richard Berger 0f1f49afa7
Add more output to ocl_get_devices 2021-04-22 12:52:30 -04:00
Richard Berger d405f2ec4b
Update defines to use old neighbor code for CUDA >= 11.2 2021-04-22 09:16:37 -04:00
Andreas Singraber 56be6d8ec2 Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp 2021-04-20 23:20:14 +02:00
Michael Brown bb7931c989 Fixing bugs in slow (non-shared memory) variant of lj/charmm/coul/charmm/gpu 2021-04-18 09:35:54 -07:00
Michael Brown 3d5897c926 Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types. 2021-04-18 01:40:33 -07:00
Gurgen 18e5e42ce3 minor change 2021-04-18 04:30:59 +03:00