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666fe4cfbe
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fix two bugs in the ndx2group command
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2023-03-16 12:35:53 -04:00 |
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ed7bd50500
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must recompile main.o when MDI package is installed/uninstalled
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2023-03-12 22:31:06 -04:00 |
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d241e26d03
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allow dynamic groups with fix oneway
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2023-02-25 12:03:40 -05:00 |
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73e7163ed6
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don't store topology information with ghost atoms. they will be ignored.
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2023-02-24 22:56:17 -05:00 |
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5a5a86684a
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Fix the adios2::ADIOS constructor calls that were deprecated in adios 2.8 and removed in 2.9. The fix is backward compatible with older adios2 versions as well.
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2023-02-23 15:39:01 -05:00 |
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ae3f57e89a
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fix bug in fix wall/morse that was computing forces incorrectly
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2023-02-23 15:38:20 -05:00 |
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ce10614cab
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backport region check move to init() function for fix gcmc and fix widom
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2023-02-17 12:44:58 -05:00 |
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facbeac052
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move definition of MAXBIGINT_DOUBLE to variable.cpp
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2023-02-17 12:29:17 -05:00 |
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188ee5af15
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use MAXBIGINT_DOUBLE which does not overflow when casting back to bigint
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2023-02-12 04:08:11 -05:00 |
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f176b8b14c
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consistently support special_bonds settings in pair style gauss
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2023-02-10 05:09:58 -05:00 |
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fd046c8fd8
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Merge branch 'maintenance' into maintenance-2022-06-23
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2023-02-09 20:17:06 -05:00 |
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b7d316031d
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nullify freed pointers in list of dump data
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2023-02-03 20:39:47 -05:00 |
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361e9f3ea5
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avoid illegal memory access in destructor after variables have been deleted
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2023-02-03 20:26:42 -05:00 |
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28120793b8
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backport PR #3631
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2023-02-02 22:21:15 -05:00 |
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b4d4dcbcbc
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simplify
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2023-01-31 20:35:18 -05:00 |
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0ee3d9da5d
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port triclinic region vs box check from fix gcmc to fix widom
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2023-01-31 20:29:18 -05:00 |
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50afb292b0
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compare region extent with box bounds for triclinic
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2023-01-31 20:28:25 -05:00 |
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979119a29b
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backport fixes to KOKKOS and REAXFF from PR #3621
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2023-01-31 20:18:38 -05:00 |
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bc66572275
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Fix out of bounds access in pair_vashishta_kokkos with skip list
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2023-01-31 20:00:45 -05:00 |
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609231675f
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Allow neighbor class to set newton flag in Kokkos neigh list
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2023-01-31 19:55:07 -05:00 |
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ade0718c11
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make compatible to non-glibc Linux
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2023-01-27 07:26:23 -05:00 |
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31033ff6e0
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must initialize "np" in constructor
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2023-01-26 18:34:21 -05:00 |
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9a598ba5a8
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backport fix pimd bugfix from develop
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2023-01-26 15:59:26 -05:00 |
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af5229ba58
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swap constexpr back to const
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2023-01-26 09:58:26 -05:00 |
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b180200c48
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check if variable value is a valid number before converting it
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2023-01-26 07:10:50 -05:00 |
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015fa4cb0a
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update embedded docs
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2023-01-25 21:44:04 -05:00 |
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e163b0b1d7
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portability improvements for Solaris/OpenIndiana
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2023-01-25 21:40:23 -05:00 |
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6b6a47bd3c
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Small tweaks
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2023-01-25 21:21:08 -05:00 |
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4a0a98a0fd
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Small bugfixes for Kokkos
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2023-01-25 21:20:59 -05:00 |
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369ea4fd26
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Add this
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2023-01-25 21:17:30 -05:00 |
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d63c002bf5
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Use group for Kokkos nvt temp compute
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2023-01-25 21:17:22 -05:00 |
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ccef293161
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remove obsolete comment
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2023-01-11 22:11:53 -05:00 |
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4b0de87813
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silence compiler warning
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2023-01-11 21:59:35 -05:00 |
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fa22aef31b
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Fix obscure bug in Kokkos neigh list build
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2023-01-11 21:53:16 -05:00 |
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cb7544a615
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import modernization from upstream
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2023-01-11 21:41:58 -05:00 |
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a9be4906b7
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import safer ghost cutoff determination for manybody GPU styles from upstream
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2023-01-11 21:41:43 -05:00 |
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f8de1b1a75
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use official API for utils::logmesg(), stricter/consistent checking for integer and floats
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2023-01-11 05:54:35 -05:00 |
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a8d3c43a77
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update version
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2023-01-11 01:26:35 -05:00 |
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32b020a165
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Increase communication cutoff for TIP4P pair styles, if needed
This avoids error of H atom not found when the O atom is a ghost.
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2023-01-10 21:55:56 -05:00 |
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c1db230331
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Fix bug in Kokkos ReaxFF on GPUs
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2023-01-10 21:55:56 -05:00 |
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254c052ecc
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Fix GPU tag issues in other Kokkos styles
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2023-01-10 21:55:56 -05:00 |
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8e889dfa7c
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offset is not used (by construction of the potential)
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2023-01-10 21:55:55 -05:00 |
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5b6a52a646
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correct suffix handling with compute fep
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2023-01-10 21:55:55 -05:00 |
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55f56deb63
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bugfix for minimization with KOKKOS when using fix box/relax
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2023-01-10 21:55:55 -05:00 |
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bfe127a720
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cosmetic
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2023-01-10 21:55:55 -05:00 |
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d95c8911a3
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tweak intel compiler settings
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2023-01-10 21:55:55 -05:00 |
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0380f9d854
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consistently prefix deep_copy() with Kokkos::
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2023-01-10 21:55:55 -05:00 |
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71b1d60363
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bugfix for gaussian bond/angle styles to avoid premature truncation of potential
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2023-01-10 21:55:55 -05:00 |
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8b1f92fabd
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better error handling when reading table files
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2023-01-10 21:55:55 -05:00 |
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419af0cf28
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dead code removal
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2023-01-10 21:55:45 -05:00 |
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