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a0fdb6af47
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silence compiler warning
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2020-06-22 22:34:08 -04:00 |
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fc090c22f4
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fix typo
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2020-06-22 22:24:06 -04:00 |
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ae0957bd61
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use atom id instead of local index to test per-atom data
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2020-06-22 22:19:55 -04:00 |
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13d56f3cad
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Merge branch 'master' into test-updates
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2020-06-22 21:00:33 -04:00 |
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669e8e6fc9
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Merge remote-tracking branch 'github/master' into mliap
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2020-06-22 20:58:29 -04:00 |
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5e1187832f
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Merge pull request #2181 from akohlmey/redo-msm-leak-fix
Redo MSM leak fix with fewer modifications to the code
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2020-06-22 20:57:59 -04:00 |
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5291a4611c
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Merge pull request #2180 from akohlmey/atomvec-deallocate-fix
Deallocate per-atom data less aggressively so replicate command keeps working
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2020-06-22 20:53:27 -04:00 |
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132afb32f4
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add note about dependency on SNAP in the MLIAP overview page
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2020-06-22 19:46:44 -04:00 |
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8d5a9ad4af
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implement alternate version of MSM leak fix
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2020-06-22 19:28:24 -04:00 |
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afe6484c44
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Revert "reorganize memory (de-)allocation and fix substantial memory leak in MSM"
This reverts commit f78671c1a4.
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2020-06-22 19:15:28 -04:00 |
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198258766d
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ensure that per-arrays are only freed if the last atom style instance is deleted
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2020-06-22 18:59:09 -04:00 |
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6fbcb84819
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Update dynamical matrix examples
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2020-06-22 15:26:04 -07:00 |
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b29b3d52f6
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initial implementation of automated unit conversion.
this includes a tester program and implementation into pair style tersoff
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2020-06-22 17:57:05 -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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6e714fec42
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fix underline
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2020-06-22 13:40:30 -04:00 |
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73ed317254
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Added compute_mliap.cpp/h to MLIAP package
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2020-06-22 11:38:02 -06:00 |
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1f3c3bfb3c
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snap is listed twice
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2020-06-22 13:30:54 -04:00 |
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ac48f2dd67
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add a hard dependency of MLIAP on SNAP
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2020-06-22 13:30:43 -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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5a1882e00d
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Merge branch 'mliap' of github.com:athomps/lammps into mliap
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2020-06-22 12:01:34 -04:00 |
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18597a6389
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Removed computes
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2020-06-22 10:00:19 -06:00 |
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8eb6c2e037
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Merge branch 'mliap' of github.com:athomps/lammps into mliap
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2020-06-22 11:40:22 -04:00 |
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743a14aea0
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Fixed incomplete documentation entries for mliap
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2020-06-22 09:35:16 -06:00 |
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233b56105a
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Merge branch 'master' into mliap
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2020-06-22 11:24:49 -04:00 |
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75114afc0e
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integrate MLIAP package into CMake procedure
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2020-06-22 11:24:44 -04:00 |
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bbd9af0d6f
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Fixed a few minor problems
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2020-06-22 09:11:38 -06:00 |
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10ace11c0b
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Fixed spelling and false positives
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2020-06-21 21:10:03 -06:00 |
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9238c2a624
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Finished first version of MLIAP package
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2020-06-21 19:57:08 -06:00 |
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549c6343f3
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Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
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2020-06-21 18:05:34 -06:00 |
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564974b6a4
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Merge remote-tracking branch 'origin/ml_chem_snap'
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2020-06-21 16:07:03 -06:00 |
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ab42123005
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add test for atom style sphere
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2020-06-21 16:56:04 -04:00 |
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a98d03ee0e
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add missing linefeed
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2020-06-21 16:55:55 -04:00 |
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7bb4a2a81a
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Fix a typo in the GPU Docs
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2020-06-21 19:37:59 +03:00 |
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0ba701acd7
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Remove trailing space
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2020-06-20 17:25:16 +03:00 |
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723b9e6760
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Try to keep compatibility with deprecated ROCm hcc compiler
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2020-06-20 15:17:54 +03:00 |
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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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f5a31fefdc
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Merge pull request #2171 from athomps/orientorder-components-parity
Switched the sign of spherical harmonics for m odd
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2020-06-19 18:46:15 -04:00 |
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9f6b2e97b1
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Merge pull request #2169 from lammps/hyper-debug
Tweaks to local hyper dynamics
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2020-06-19 17:17:56 -04:00 |
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5148834d23
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Merge pull request #2162 from akohlmey/collected-small-changes
Collected small changes
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2020-06-19 17:07:07 -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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b218fc44da
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Merge branch 'master' of https://github.com/lammps/lammps into orientorder-components-parity
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2020-06-19 14:32:00 -06:00 |
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bb40613db3
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convert input degrees to internal radians for create_atoms rotate
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2020-06-19 15:38:36 -04:00 |
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a862a8c764
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use {fmt}
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2020-06-19 15:37:53 -04:00 |
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4a2ab6d2f3
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mods to fix adapt and doc pages for restarting
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2020-06-19 12:48:06 -06:00 |
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c7874fca86
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Switched the sign of spherical harmonics for m odd
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2020-06-19 12:18:11 -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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a40f4873fb
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comment out debug options and make some tallies bigints
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2020-06-19 10:35:42 -06:00 |
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3cdf0e286e
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add comments to explain why 1 item is added to rendezvous buffers.
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2020-06-19 12:32:11 -04:00 |
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08cb7664a3
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renumber customization comments
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2020-06-19 12:31:47 -04:00 |
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4a447f1809
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move deleting all array data associated with an atom style to AtomVec base class destructor
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2020-06-19 12:31:31 -04:00 |
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