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c63c88f8b6
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reduced the max number of blocks for each transpose
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2024-09-10 08:58:42 -05:00 |
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f398add7d5
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fixed the value of shift being the number of rows processed in each chunk (g2y_m * b2y)
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2024-09-10 00:36:13 -05:00 |
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23bdc5ddc2
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Allowed number of blocks greater than 65,535 for k_transpose
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2024-09-10 00:18:50 -05:00 |
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a6b9c17010
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update reference.yaml
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2024-09-09 22:30:09 -04:00 |
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50d0eace23
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more consistent conversions
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2024-09-09 21:47:30 -04:00 |
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29bd3fc11b
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apply clang-format
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2024-09-09 21:12:03 -04:00 |
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68e134773c
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move pair style and fix whitespace
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2024-09-09 20:58:01 -04:00 |
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a4a8f99471
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forgot to update the --analyze step to 8 runners
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2024-09-09 20:50:16 -04:00 |
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48689d1925
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Merge branch 'develop' into ctip
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2024-09-09 20:46:09 -04:00 |
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c3162b4488
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increase timeout for full regression to 180 seconds. use 8 runners.
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2024-09-09 20:29:23 -04:00 |
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f875b1e110
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Tweak error message to use correct style
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2024-09-09 17:51:19 -06:00 |
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f7553779ff
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Merge branch 'develop' of github.com:lammps/lammps into kk_reaxff_overflow
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2024-09-09 15:55:02 -06:00 |
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2be54aa454
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Cleaned up the spurious calculations in Cdbo, Cdbopi, Cdbopi2 and removed the overallocations
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2024-09-09 12:56:59 -07:00 |
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8b9e2544f0
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Verified that some unused data gets written to extra space in Cdbo, Cdbopi, Cdbopi2 via moving them to 3-d Views
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2024-09-09 12:56:57 -07:00 |
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fced73ffd7
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Converted d_bo_list and d_hb_list to 2-d Views, removed integer overflow checks
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2024-09-09 12:18:10 -07:00 |
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8e56f37d3d
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Removed the variables bo_first_i, hb_first_i from build_bo/hb_list, replacing them with the strided offset calculation
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2024-09-09 12:14:44 -07:00 |
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c05390209e
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Removed d_bo_first, d_hb_first, replacing it with the strided offsets to the bonds for atom i
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2024-09-09 12:10:13 -07:00 |
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274112834b
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remove double quotes
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2024-09-08 17:11:02 -05:00 |
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4d04d8492d
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report the number of abs and rel diff checks failed
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2024-09-08 17:09:05 -05:00 |
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77bf224b3f
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report if a run is timeout to progress.yaml
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2024-09-08 00:24:33 -05:00 |
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397ca4bd25
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correct the file names in examples phonon that are actually not LAMMPS input
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2024-09-07 09:10:25 -05:00 |
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6b68656a74
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fix a typo
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2024-09-07 09:06:22 -05:00 |
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57353566d6
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one more fix (it is getting late...)
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2024-09-07 00:35:57 -04:00 |
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fa5a3446c0
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add forgotten file
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2024-09-07 00:28:59 -04:00 |
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5aea0a061f
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provide updated reference and update command line
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2024-09-07 00:22:56 -04:00 |
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e5c870fcd2
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switch full regression back to serial execution
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2024-09-06 23:15:32 -04:00 |
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c853b8d81a
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switch quick run back to serial
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2024-09-06 23:14:09 -04:00 |
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b6e78c1f20
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another attempt to avoid oversubscription error
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2024-09-06 21:46:18 -04:00 |
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6cd710444d
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add dedicated config for quick regression test. allow oversubscription.
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2024-09-06 21:34:10 -04:00 |
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6e0c44a25c
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temporarily run the full test with the pull request
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2024-09-06 21:18:58 -04:00 |
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afc9f72887
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whitespace
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2024-09-06 21:18:31 -04:00 |
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6214182fd0
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remove unused imports, reformat
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2024-09-06 21:06:01 -04:00 |
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93b4e91801
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update docs and add ref
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2024-09-06 20:51:56 -04:00 |
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bca271a286
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mention regression tester in Build_development
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2024-09-06 17:34:35 -05:00 |
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b09e88a179
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Merge pull request #4314 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-09-06 16:24:31 -04:00 |
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8fcdb5c271
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silence compiler warnings
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2024-09-06 14:58:42 -04:00 |
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42a7294bc1
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silence compiler warnings
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2024-09-06 14:00:27 -04:00 |
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d20ce26bd8
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Merge pull request #4313 from cjknight/aurora_updates
Intel GPU updates: kspace & cmake
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2024-09-06 13:51:43 -04:00 |
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932f10e3b6
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update README for syntax and added arguments in run_tests.py
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2024-09-06 12:46:42 -05:00 |
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78342e5b6f
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fix typo
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2024-09-06 12:28:46 -04:00 |
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842896040d
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Merge branch 'develop' into aurora_updates, resolve merge conflicts
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2024-09-06 11:20:29 -04:00 |
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0c788f831e
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Merge pull request #4294 from rbberger/add_kspace_nvpl_support
Add Kspace NVPL FFT support
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2024-09-06 11:04:51 -04:00 |
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b2cc2582e1
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switch to config.yaml in actual runs in quick and full tests
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2024-09-06 09:33:23 -05:00 |
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de8dc82801
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report walltime normalized by the reference walltime for completed runs in the progress.yaml file
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2024-09-06 09:19:00 -05:00 |
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e1d6bb91a8
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get reference walltime from running bench/in.lj, guess the default config file if not specified from the command line args
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2024-09-06 09:06:45 -05:00 |
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bafe7c91fa
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switch to using config.yaml with 4 procs for testing
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2024-09-06 08:29:55 -05:00 |
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f179f2a80d
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update a few reference data files for current LAMMPS
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2024-09-06 07:32:19 -04:00 |
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513fc95f81
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update msi2lmp manpage
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2024-09-06 07:30:50 -04:00 |
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93de00f649
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move kspace style definition after reading the data file to comply with needs of recent LAMMPS versions
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2024-09-06 07:25:52 -04:00 |
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683643c248
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sort lists of bonds, angles, dihedrals and impropers by atom IDs before comparing
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2024-09-06 07:25:01 -04:00 |
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