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a21095fded
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More cleaning up
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2021-09-13 13:47:15 -05:00 |
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bc665999d5
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Fixed bugs with the umutual2b kernel, now the field and fieldp seems correct
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2021-09-13 01:11:03 -05:00 |
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edd76733a1
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Working on umutual2b, tdipdip are correct, but incorrect results for field and fieldp
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2021-09-12 00:51:48 -05:00 |
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94d6f7219c
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Attempted to reduce the memory footprint of the per-atom arrays
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2021-09-11 11:22:17 -05:00 |
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c765861851
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Cleaned up and re-arranged the functions to reflect the order of calling in a time step
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2021-09-11 01:00:58 -05:00 |
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7f5a82dc54
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Switched to the short neighbor list implementation in the pre-10Feb21 version (the recent version enforces tpa = 1 for short nbor)
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2021-09-11 00:34:43 -05:00 |
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4ebe5833d3
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Working on short nbor list for the amoeba kernels (based on what has been done with tersoff and ellipsod, nbor dev_packed needs to be allocated properly)
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2021-09-10 16:51:16 -05:00 |
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a22923aee2
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Added the API for the umutual kernel, needs work for storing the tdiptdip array
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2021-09-09 17:22:09 -05:00 |
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b654f293ee
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Working on the umutual2b kernel, the tdipdip values are computed on the fly for now, maybe a seprate neigh list as in the CPU version will be more efficient
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2021-09-09 16:52:27 -05:00 |
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efe0bf593f
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Adding the umutual2b kernel, need to create another array for tdipdip on the GPU
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2021-09-09 15:19:43 -05:00 |
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6f6fd0999c
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Both udirect2b and polar_real are working correctly on the GPU
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2021-09-09 00:57:21 -05:00 |
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8c5a116d30
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Made dfield0c work to compute uind and uinp correctly; need to make sure they are correct for polar_real()
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2021-09-08 16:43:33 -05:00 |
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1c5d235f12
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Working on the field and fieldp values from GPU back to the host for dfield0c
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2021-09-07 16:15:08 -05:00 |
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4e346c2de6
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Refactored neighbor list builds and per-atom reallocation parts
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2021-09-07 13:05:57 -05:00 |
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7d69a870a4
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Reverted the binsize function call from the GPU package in Atom, instead added atom_modify sort with a binsize to ensure matching virial values, enabled the udirect2b kernel, need more work to override dfield0c, and induce() to bypass reverse_comm() for field and fieldp (line amoeba_induce.cpp:111-112)
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2021-09-03 13:43:22 -05:00 |
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785a794d39
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Added and renamed API to make room for additional kernels (udirect2b only computes the field and fieldp, not accumulating forces, energies, nor virials)
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2021-09-01 14:37:11 -05:00 |
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07b60827c4
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Working on the udirect2b kernel for the induce real space term, need to add the API for the GPU library
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2021-09-01 12:30:41 -05:00 |
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91317b2879
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Added changes to Atom and Device classes for allocation of extra fields and SBBITS15 and NEIGHMASK15
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2021-08-26 09:33:20 -05:00 |
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3825fee8e9
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Added work on amoeba/gpu, some minor changes to PairAmoeba to allow function overriding in PairAmoebaGPU, added the package AMOEBA to cmake/CMakeLists.txt
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2021-08-25 22:57:37 -05:00 |
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92b5b159e5
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replace tabs and remove trailing whitespace in lib folder with updated script
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2021-08-22 20:45:24 -04:00 |
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0123f9290f
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update Eigen3 to support the latest stable release 3.3.9
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2021-08-06 18:59:56 -04:00 |
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eb52f7c290
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Update Colvars to version 2021-08-06 (silence Coverity Scan warnings)
Also include PDF copy of the manual forgotten in previous PR.
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2021-08-06 10:32:37 -04:00 |
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2a9be42758
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Update Colvars to version 2021-08-03
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2021-08-03 18:03:18 -04:00 |
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f39c5178d8
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update plumed to version 2.7.2 and drop workaround for 2.7.1
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2021-07-27 09:56:52 -04:00 |
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88c8d1a3c6
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rename "minimal" preset to "basic"
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2021-06-30 20:39:17 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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c582d5b5ce
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update path to examples in README files
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2021-06-29 15:58:08 -04:00 |
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d52cd88492
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rename USER-QUIP to ML-QUIP
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2021-06-29 15:55:41 -04:00 |
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fd24820603
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rename USER-PACE to ML-PACE
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2021-06-29 15:45:50 -04:00 |
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031e537d3f
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rename USER-HDNNP to ML-HDNNP
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2021-06-29 15:38:45 -04:00 |
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8ea9179a00
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Correct device pointer datatype in HIP UCL_Const
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2021-06-02 15:46:57 -04:00 |
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62423b0c75
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Disable new GPU neighbor for HIP
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2021-06-02 15:45:06 -04:00 |
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b4e5298bf8
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Merge pull request #2783 from stanmoore1/kk_update_3.4.1
Update Kokkos library in LAMMPS to v3.4.1
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2021-05-27 15:10:34 -04:00 |
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76a472d8b8
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Merge pull request #2640 from ndtrung81/eam-gpu
Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu…
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2021-05-27 12:11:13 -04:00 |
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7d2f252568
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Update Kokkos library in LAMMPS to v3.4.1
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2021-05-27 08:45:16 -06:00 |
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9e1db61b41
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Merge branch 'master' into pair-style-nnp
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2021-05-25 16:44:55 -04:00 |
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fdfa761f45
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update mesont fortran library sources
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2021-05-24 15:53:44 -04:00 |
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63ecb77303
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fix some more URLs
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2021-05-24 15:38:27 -04:00 |
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7dee0b0633
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Merge branch 'gpu-updates' into eam-gpu
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2021-05-24 00:24:04 -04:00 |
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0e1fa44b9d
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fix compilation error on latest intel OpenCL compiler due to missing tagint definition
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2021-05-22 13:16:31 -04:00 |
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e01502d349
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Finished build doc pages
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2021-05-21 18:18:46 +02:00 |
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fe93603d15
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Merge branch 'eam-gpu' of https://github.com/ndtrung81/lammps into eam-gpu
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2021-05-19 10:59:47 -05:00 |
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8af6e58a7f
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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)
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2021-05-19 10:56:51 -05:00 |
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5dbf9f754e
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Merge branch 'master' into eam-gpu
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2021-05-18 14:19:39 -04:00 |
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31a55f1f76
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Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
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2021-05-16 22:54:29 +02:00 |
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7c0d632dfb
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Fix bug in MDI checksums
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2021-05-13 12:08:58 -04:00 |
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74db24110f
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Fix bug when using mdi_engine command in parallel
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2021-05-12 18:31:10 -04:00 |
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b21479e20a
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Added initial MolSSI Driver interface
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2021-05-12 18:31:10 -04:00 |
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058d56cf5c
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Merge pull request #2733 from stanmoore1/kk_update_3.4.0
Update Kokkos library in LAMMPS to v3.4.0
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2021-05-12 17:00:44 -04:00 |
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