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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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4a75a9bdd2
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Removed dfield0c from ameoba/gpu (no need to override this one)
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2021-09-09 14:47:29 -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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8f5f65e68d
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Declared virtual to relevant functions in PairAmoeba, added the overridden versions in PairAmoebaGPU
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2021-09-03 16:42:58 -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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7e0c77f1cb
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Added fallback flags to indicate which terms are ready from the GPU lib
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2021-09-01 14:51:36 -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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5ffae6ed23
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Limited to neigh yes for amoeba/gpu for now
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2021-08-30 09:14:46 -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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