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1ee35bea61
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fix shake stats (again)
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2022-06-10 01:41:14 -04:00 |
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322bf1ef47
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compute energy due to restraint forces during minimization. output stats.
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2022-06-09 23:44:46 -04:00 |
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41a34a4988
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reaxff/species delete keyword
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2022-06-09 23:22:16 -04:00 |
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495418158a
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Clarify doc page
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2022-06-09 15:51:31 -06:00 |
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5d7b1f3ebb
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fix small issues
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2022-06-09 15:36:17 -06:00 |
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80727e47f4
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Add attribution
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2022-06-09 15:31:48 -06:00 |
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9be6e2a064
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Use COM velocity
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2022-06-09 15:29:40 -06:00 |
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7f1e76b7a5
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Don't compute count twice
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2022-06-09 14:53:44 -06:00 |
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302287e4d0
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debug comment for extending preconditioner neigh list
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2022-06-09 14:19:53 -06:00 |
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dd0bb0725d
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Merge branch 'develop' into shake-with-minimize
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2022-06-09 15:31:39 -04:00 |
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8427697caf
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Merge branch 'develop' into amoeba
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2022-06-09 13:19:12 -06:00 |
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081aa2629f
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Minor changes
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2022-06-09 00:50:03 -06:00 |
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174219383a
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Merge pull request #3290 from akohlmey/collected-small-changes
Collected small bugfixes and changes and plugin building improvements
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2022-06-08 20:13:22 -04:00 |
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1acfb78b3a
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Merge pull request #3295 from stanmoore1/kk_reax_tagint
Fix int32 overflow in Kokkos ReaxFF
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2022-06-08 18:29:59 -04:00 |
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483396c757
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Merge branch 'collected-small-changes' of https://github.com/akohlmey/lammps into collected-small-changes
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2022-06-08 18:06:59 -04:00 |
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68a9db0950
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fix typos
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2022-06-08 17:07:08 -04:00 |
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5fca9f4d1f
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update mathjax version with bugfix release
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2022-06-08 17:04:26 -04:00 |
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b6e0d76123
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fix some docs formatting issues
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2022-06-08 12:47:30 -04:00 |
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7769a8e0de
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update ROCm to version 5.1.3 consistently
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2022-06-08 12:18:17 -04:00 |
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55fdb7f12a
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update GPU container definitions for CUDA 11.7 and singularity -> apptainer
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2022-06-08 08:19:54 -04:00 |
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42694ba640
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reduce warnings when compiling with KOKKOS
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2022-06-07 19:39:36 -04:00 |
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7aec2e10bf
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Remove nlistghosts, store inum+gnum in natomneigh
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2022-06-07 16:18:27 -06:00 |
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d7680dd785
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Fix int32 overflow in Kokkos ReaxFF
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2022-06-07 10:11:39 -06:00 |
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c07d61d392
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Progress towards supporting ghosts in neighbor list
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2022-06-07 02:16:06 -06:00 |
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96b5a706da
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apply clang-format
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2022-06-06 21:39:10 -04:00 |
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880382e26a
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Compute snap array contains force indices in last columns.
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2022-06-06 17:43:47 -06:00 |
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67d367e714
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Fix copy/paste bug
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2022-06-06 15:28:40 -07:00 |
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7e77b61042
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simplify
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2022-06-06 15:23:03 -07:00 |
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5c68fe6e81
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Fix issues in compute ave/sphere/atom
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2022-06-06 15:15:47 -07:00 |
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ce646a3859
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Working derivative extraction.
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2022-06-06 15:26:52 -06:00 |
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8f773be2d6
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must open files for xtc dump in binary mode
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2022-06-06 15:01:25 -04:00 |
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43a01b4fe4
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Adding option to forward nbond, useful for fixes that need bondcounts
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2022-06-06 11:18:11 -06:00 |
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49e04d5643
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Removing unnecessary variables in compute nbond
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2022-06-06 10:33:22 -06:00 |
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b05d96078a
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Adding extra property vector to bonds
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2022-06-06 10:10:43 -06:00 |
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dcbc5256fa
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additional OpenMP suppressions for newer GCC
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2022-06-05 12:37:03 -04:00 |
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786ca53e84
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added lots of debug messages
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2022-06-05 13:29:33 +01:00 |
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b338781f88
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cosmetic
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2022-06-05 06:52:15 -04:00 |
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b0d2cc3052
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we can build a plugin instead
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2022-06-04 19:23:32 -04:00 |
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c3d57760fe
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fixed zero-size memory allocation for empty chainlist
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2022-06-04 20:35:06 +01:00 |
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3af9546b94
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provide README files with pointers to the developer info for plugins
also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
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2022-06-04 11:49:33 -04:00 |
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a232bd3302
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refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
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2022-06-04 10:59:25 -04:00 |
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515b4d196e
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fixed nan issue in segment-segment friction
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2022-06-04 14:39:22 +01:00 |
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3beb071d38
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make plugin compilation settings with MSVC consistent and more compile specific
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2022-06-04 05:15:14 -04:00 |
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0dc486c90b
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fix bug introduced during stringification
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2022-06-04 05:00:28 -04:00 |
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fa9ad10bc1
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add missing line to read_data docs about atom style dielectric
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2022-06-04 05:00:12 -04:00 |
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25c74652e3
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remove bogus tags
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2022-06-04 04:25:13 -04:00 |
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539b92dd86
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Merge branch 'lammps:develop' into mesocnt_stable
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2022-06-04 08:56:21 +01:00 |
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dba18c1c8d
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moved mode check to compute loop rather than neighbor list creation
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2022-06-03 19:15:30 +01:00 |
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587438eb30
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fix typo in read_data add merge example
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2022-06-03 09:14:34 -04:00 |
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7c4d77f776
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tweak epsilon for portability
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2022-06-03 07:36:25 -04:00 |
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