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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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9030c59932
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bugfix for nm/cut argument parsing
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2023-01-10 21:55:21 -05:00 |
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ee88078150
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bugfix for DPD with exclusions other than 0.0 or 1.0
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2023-01-10 21:55:21 -05:00 |
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04451f6072
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recover compilation
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2023-01-10 21:55:21 -05:00 |
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2364f7f08b
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bugfix for incorrect stress tally in dihedral style table
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2023-01-10 21:55:21 -05:00 |
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7f82a58f51
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auto loop optimizations
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2023-01-10 21:55:21 -05:00 |
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1caf074ba1
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avoid excess string copy in auto loops
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2023-01-10 21:55:20 -05:00 |
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34677f78c2
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initialize ADIOS dumps only the first time when used in multiple runs
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2023-01-10 21:55:20 -05:00 |
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fe138fc75c
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add support for building/using the ADIOS package without MPI
This needs the ADIOS2 installation being configured accordingly.
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2023-01-10 12:38:20 -05:00 |
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31c324ff61
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remove references to long obsolete .d dependency files
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2023-01-10 12:32:22 -05:00 |
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30564ed8b7
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import traditional build system updates and fixes from develop branch
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2023-01-10 12:16:59 -05:00 |
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96627d27b1
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add support to detect the BuildID of Windows 10 22H2
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2022-10-27 12:56:30 -04:00 |
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0ea0e4ce59
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modernize calls to access the list of fixes in the Modify class
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2022-10-23 03:16:26 -04:00 |
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d53d4b4d99
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use inline insertion sort for short array
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2022-10-23 03:16:13 -04:00 |
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b37cd14dd1
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avoid superfluous calls to utils::strdup and improve error messages
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2022-10-23 03:15:58 -04:00 |
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a921a6bdc1
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silence compiler warning about not copying the final null byte
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2022-10-23 03:15:47 -04:00 |
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8d70960e2d
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bond/react: create atoms error check
check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
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2022-10-23 03:15:12 -04:00 |
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5661703b30
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Update pair_threebody_table.cpp
Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
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2022-10-23 03:13:50 -04:00 |
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