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79fbd46bd9
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try out concurrency group feature on quick regression as suggested by @junghans
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2024-09-14 06:04:35 -04:00 |
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1587473ab5
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fix comparison for missing arguments when using wildcards
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2024-09-14 05:11:51 -04:00 |
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bdca275f10
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correct indexing when filling lmp_firstneigh array
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2024-09-14 02:25:03 -04:00 |
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fe8611bfc8
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sync author info with LAMMPS home page
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2024-09-13 22:55:05 -04:00 |
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92bd9fc161
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fix linking a URL and fix spelling
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2024-09-13 02:20:26 -04:00 |
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1adaab80aa
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make certain values for LAMMPS variables are initialized
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2024-09-13 00:11:13 -04:00 |
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2995cb76ae
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Merge pull request #4324 from rbberger/cmake_optional_docenv
Make CMake Doc build docenv optional
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2024-09-12 17:57:45 -04:00 |
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9339da075b
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Merge pull request #4299 from evoyiatzis/patch-3
Allow the definition of point in region plane using variables
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2024-09-12 17:52:30 -04:00 |
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18f1d32f8e
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Apply suggestions from code review
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-09-12 09:00:55 -06:00 |
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0ebd4f5ddb
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Make CMake Doc build docenv optional
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2024-09-11 21:33:07 -06:00 |
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fcbc37d5a4
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Merge pull request #4321 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2024-09-11 13:07:02 -04:00 |
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e8184e63a5
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create dummy output files to prevent test job failures
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2024-09-11 09:15:05 -04:00 |
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c3a62833c7
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update
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2024-09-11 06:54:06 -04:00 |
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9f2bc30ba6
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rename source files to be consistent with naming conventions
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2024-09-11 06:46:51 -04:00 |
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6b2a47d9c6
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fix typo
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2024-09-11 06:34:15 -04:00 |
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4b7045d9ba
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-09-11 00:31:46 -04:00 |
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16b19c71c1
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Merge pull request #4207 from stanmoore1/kk_reaxff_overflow
Fix integer overflow for large QEq systems with KOKKOS package
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2024-09-11 00:31:01 -04:00 |
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0f4aedaf39
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Merge pull request #4318 from weinbe2/bugfix/reaxff-bond-int-overflow
Fixes to ReaxFF/Kokkos integer overflow issues for bond tables + cleanup of unused compute
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2024-09-11 00:30:25 -04:00 |
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3308915a7b
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-09-11 00:11:43 -04:00 |
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fde43d5079
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Merge pull request #4143 from hagertnl/hagerty_issue4140_kokkos_collective
Implement kspace_modify collective yes in KOKKOS package
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2024-09-11 00:07:10 -04:00 |
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b74ef238c9
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Merge branch 'develop' into collected-small-fixes
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2024-09-10 23:32:37 -04:00 |
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4a11b96635
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update with upstream
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2024-09-10 23:31:37 -04:00 |
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94e3351e4f
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Merge pull request #4308 from lammps/quick-regression
Add a quick and full regression test as GitHub Actions
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2024-09-10 23:28:49 -04:00 |
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12abaf83cc
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Changes from @sjplimp
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2024-09-10 16:25:06 -06:00 |
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b39386afe5
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count all the runs with error and failed num checks as failed
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2024-09-10 17:00:57 -05:00 |
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cbbea47718
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fix the incorrect keys
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2024-09-10 16:22:35 -05:00 |
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8e2dacd0e3
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put some cosmetic stuffs
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2024-09-10 15:51:04 -05:00 |
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847ce1e363
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enable generating new reference log files if desirable
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2024-09-10 15:39:52 -05:00 |
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8e99835100
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Merge pull request #4319 from ndtrung81/gpu_max_num_blocks
Enable large numbers of atoms per proc with the GPU package
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2024-09-10 12:35:22 -04:00 |
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b16bb27184
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revert to using the max number of blocks on device for each pass, as the number of blocks (32767 or 65535) already saturates the number of SMs anyway
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2024-09-10 09:47:07 -05:00 |
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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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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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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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