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a392f212ee
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Fix issues in Kokkos fix qeq/reax
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2020-07-15 15:49:26 -06:00 |
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74aa1d482a
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Add missing sync
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2020-07-15 10:48:39 -06:00 |
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001dcb6bb1
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Fix issue with Kokkos ReaxFF and pair hybrid
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2020-07-14 09:02:57 -06:00 |
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9e96b71703
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Merge pull request #2214 from akohlmey/kspace-tests
Add unit tests for some kspace styles and more pair styles
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2020-07-06 12:48:09 -04:00 |
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37b2da637d
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fix KOKKOS bug for FFT_KISSFFT and FFT_SINGLE
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2020-07-04 17:39:07 -04:00 |
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6f8b8c2f71
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more application of fmtlib and utils::logmesg()
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2020-07-04 08:25:24 -04:00 |
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7e16a17f31
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use consistently the name of the (unaccelerated) pair style in the potential file reader error messages
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2020-07-02 23:23:25 -04:00 |
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8d12581f16
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silence compiler warnings
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2020-07-01 09:39:37 -04:00 |
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0a9dd81288
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silence compiler warnings
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2020-07-01 05:53:46 -04:00 |
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778d431d4c
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reduce compiler warnings about unused parameters
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2020-06-30 18:08:25 -04:00 |
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6af407d01e
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remove trailing whitespace
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2020-06-30 17:48:18 -04:00 |
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9c762b96a6
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Merge pull request #2188 from stanmoore1/kk_snap_ice
Add workaround in Kokkos PairSnap for gcc compiler bug
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2020-06-29 10:56:06 -04:00 |
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a02f8f8e6e
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remove jalloy
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2020-06-25 17:26:18 -07:00 |
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0fc87dff1a
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add conversion support to eam variants for KOKKOS
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2020-06-25 17:03:17 -04:00 |
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c989db60a7
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refactor EAM family of potentials to convert the potential data and leave compute functions alone
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2020-06-25 15:48:46 -04:00 |
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15b8f855b4
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Add workaround in Kokkos pair_snap for gcc compiler bug
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2020-06-25 12:29:24 -06:00 |
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3c9b40a31a
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add transparent unit conversion for most of the EAM family of potentials
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2020-06-25 11:13:52 -04:00 |
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3fffe20463
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Merge pull request #2172 from weinbe2/fea-snap-yi-aosoa
SNAP optimizations - AoSoA data layouts, chem snap indexing conventions, misc perf improvements
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2020-06-22 13:54:06 -04:00 |
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b0dd93f06f
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Whitespace tweak
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2020-06-22 10:50:31 -06:00 |
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55d6f1a34f
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Fixed variable name to be more consistent with rest of code.
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2020-06-19 19:33:17 -04:00 |
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641f924161
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Port changes to Kokkos package
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2020-06-19 14:44:13 -06:00 |
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befd4c8bfd
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Optimizations to Compute[Yi/Zi/Bi], switching over to an AoSoA data layout on the GPU. CPU vs GPU code paths are now maximally divergent, will include some discussion of that in PR. Small performance tweaks in Compute[UiTot/FusedDeidrj].
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2020-06-19 14:12:29 -04:00 |
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7e2f29bb65
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Merge pull request #2168 from charlessievers/chem_snap
Chem snap bugifx
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2020-06-18 23:59:25 -04:00 |
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d8e0f553b6
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Merge remote-tracking branch 'origin/chem_snap' into chem_snap
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2020-06-18 18:21:10 -07:00 |
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9b73b4a6ca
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Unnecessary loop over zero_yi for non chem snap multielement systems
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2020-06-18 18:20:30 -07:00 |
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77f6fecc86
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Merge pull request #1971 from charlessievers/chem_snap
Chemical specificity for SNAP
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2020-06-18 10:11:15 -04:00 |
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a221f13308
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Whitespace tweak
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2020-06-17 21:35:04 -06:00 |
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a2f78e7cda
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Updated whitespace, implemented low hanging performance boosts
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2020-06-16 15:00:35 -07:00 |
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9d74984144
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Fix whitespace
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2020-06-16 07:20:09 -04:00 |
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b55f1829d9
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Fixed number of parameters sent to sna kokkos to include bnormflag
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2020-06-15 17:09:14 -07:00 |
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39f1fb874f
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Fixed small merge conflict bug for ylists
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2020-06-15 16:53:39 -07:00 |
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7dd186d0ad
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Refactored chemsnap input options
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2020-06-13 12:50:01 -06:00 |
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574f6307e7
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Merge master into chem_snap and update dulist merge conflict
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2020-06-12 13:31:43 -07:00 |
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49556edd50
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Remove unnecessary allocation
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2020-06-12 12:39:03 -06:00 |
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4db9576aac
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Fixed small multielement and not alloyflag bug
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2020-06-10 15:17:45 -07:00 |
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5a200b34fb
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Updated chem_snap kokkos cuda kernel
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2020-06-10 14:27:49 -07:00 |
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62045cfb10
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Merge branch 'master' into chem_snap
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2020-06-09 14:30:55 -07:00 |
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4e5da1c92e
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Chem SNAP KOKKOS implementation draft
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2020-06-09 14:27:01 -07:00 |
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52f5968695
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Merge remote-tracking branch 'origin/master' into refactor-table-reading
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2020-06-05 19:09:24 -04:00 |
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4f804f58e3
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Merge remote-tracking branch 'origin/master' into refactor-table-reading
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2020-06-05 16:41:05 -04:00 |
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c7ef89dc4a
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Merge branch 'master' into collected-small-changes
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2020-06-05 16:40:30 -04:00 |
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2203e1e9e5
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Change next_dvector(n, buf) to next_dvector(buf, n)
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2020-06-05 16:40:14 -04:00 |
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cd08dc8425
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Simplify by using next_values() helper
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2020-06-05 11:57:12 -04:00 |
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78468f41d5
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make definition consistent and silence a whole bunch of warnings from recent clang versions
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2020-06-05 11:52:06 -04:00 |
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97e69abcda
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get rid of snprintf() and local buffers in atom style creation
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2020-06-04 10:45:24 -04:00 |
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40cf106b8f
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Fix segfault when running with MPI
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2020-05-29 19:57:47 -04:00 |
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636a1bffe3
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Fix whitespace
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2020-05-29 17:25:41 -04:00 |
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e4d6970ac1
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Fix whitespace
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2020-05-29 16:32:17 -04:00 |
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2b9ab58971
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Update accelerator pair eam alloy
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2020-05-28 14:37:27 -04:00 |
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903a73d2c7
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Update accelerator pair eam fs
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2020-05-28 14:26:42 -04:00 |
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