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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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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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