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4d1a6cbd73
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Merge pull request #2904 from lammps/memory-null
force all memory methods to return nullptr if requested size <= 0
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2021-08-27 16:59:04 -04:00 |
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3e058b734b
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Merge pull request #2887 from jrgissing/bond-react-fixes
Bond react fixes
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2021-08-27 16:58:33 -04:00 |
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cc69431dd3
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Merge pull request #2897 from dxhisboy/master
Correcting non-fdotr Virial tensor computation for interlayer potentials
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2021-08-27 16:54:56 -04:00 |
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a58e4fc876
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whitespace
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2021-08-27 14:59:26 -04:00 |
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4eef3eaac6
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Merge branch 'master' into collected-small-changes
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2021-08-27 14:58:42 -04:00 |
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e363b4aeff
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Merge pull request #2905 from weinbe2/fea-snap-large-system
Kokkos SNAP large system optimizations and cleanup
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2021-08-27 14:23:37 -04:00 |
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66da0ebada
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adjust INTEL pppm files for new GridComm interface
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2021-08-27 11:01:27 -06:00 |
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9658d1d983
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Bump up the default chunksize in SNAP and update the docs
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2021-08-27 12:34:19 -04:00 |
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6ab951fedc
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only change functions known to break with zero-length
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2021-08-27 10:28:40 -06:00 |
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2387e12464
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Merge pull request #2893 from lammps/doc-intro-updates
Update Intro section of LAMMPS Manual for stable release
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2021-08-27 12:09:10 -04:00 |
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d2984d2615
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Merge branch 'master' into BPM
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2021-08-27 10:04:04 -06:00 |
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0879484827
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sync OPENMP package with new GridComm syntax
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2021-08-27 09:48:35 -06:00 |
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4089d7757d
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error->one to error->all corrections
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2021-08-27 11:24:04 -04:00 |
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bb720626e3
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Adding files for BPM
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2021-08-27 09:22:56 -06:00 |
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89b4cc9498
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Remove comment
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2021-08-27 11:03:54 -04:00 |
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27cabbf734
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Add missing variable
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2021-08-27 10:38:47 -04:00 |
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1970ede534
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Add user-settable threshold for extra parallelism
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2021-08-27 10:22:10 -04:00 |
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7ac2c0c66e
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refactor custom constraint
evaluates per-atom variables once, and correctly communicates values to ghosts
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2021-08-26 23:00:15 -04:00 |
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8c96f1a14b
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2021-08-26 22:56:08 -04:00 |
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a686ce33c6
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Added less-parallelism-higher-perf paths to recursive polynomial routines. Fixed qSNAP memory coalescing issue. Various modularity improvements.
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2021-08-26 22:55:07 -04:00 |
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bbb3f35aa3
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"int64_t" is defined in stdint.h; must use "long" in OpenCL kernels instead
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2021-08-26 22:46:08 -04:00 |
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fc6b17b82a
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improve whitespace handling
previously, spaces inside of custom 'rxn' functions could cause issues
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2021-08-26 22:28:44 -04:00 |
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42a3a7d10f
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Merge branch 'master' into collected-small-changes
# Conflicts:
# src/fix_property_atom.cpp
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2021-08-26 21:14:23 -04:00 |
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a519dc3e9a
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make DIELECTRIC package use of GridComm compatible with new version
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2021-08-26 16:33:39 -06:00 |
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b6187b1989
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add null check to new 4d memory method
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2021-08-26 15:53:31 -06:00 |
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e857911088
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add null check to new 4d memory method
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2021-08-26 15:52:16 -06:00 |
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21b017368b
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force all memory methods to return nullptr if requested size <= 0
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2021-08-26 15:43:12 -06:00 |
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ab8c9851b2
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change style to styles to remove override of fix->style string
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2021-08-26 15:20:52 -06:00 |
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29d5505f43
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remove debug line
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2021-08-26 15:10:59 -06:00 |
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9f46071226
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fix example problems
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2021-08-26 15:09:27 -06:00 |
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a85f125ee7
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whitespace
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2021-08-26 16:58:14 -04:00 |
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892a18c3f6
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Merge branch 'master' into fix-ttm-grid
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2021-08-26 16:57:19 -04:00 |
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f63d0202be
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Rely on auto_sync in verlet setup
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2021-08-26 14:54:48 -06:00 |
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6fea5dd316
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avoid creating empty per atom position arrays for enforcing pbc for dumps
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2021-08-26 16:16:30 -04:00 |
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ddbb8f1aa6
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Remove unnecessary data tranfer in fix_nve_sphere_kokkos
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2021-08-26 13:36:32 -06:00 |
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49b0623d6b
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Fix issue with Kokkos granular and pair/only on
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2021-08-26 13:26:46 -06:00 |
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db58cec057
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Resolved memory management issue exposed by RCB in in.grid.test
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2021-08-26 11:52:46 -06:00 |
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7b3e7d3d3a
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allow for command-line setting of initial temp
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2021-08-26 11:52:07 -06:00 |
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d38549e05f
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Update ancient Kokkos Arch in Makefile.kokkos_cuda_mpi
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2021-08-26 11:03:57 -06:00 |
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beffa0d1a1
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remove old fix ttm
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2021-08-26 10:19:56 -06:00 |
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cbe27096b3
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final tweaks
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2021-08-26 10:19:22 -06:00 |
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0fb03072b1
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restart bug fix in new fix ttm/grid
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2021-08-26 10:08:34 -06:00 |
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be98d0bbd9
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Fix memory issue in fix_nvt_sllod_kokkos
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2021-08-26 09:36:16 -06:00 |
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c1ca58ba82
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Merge branch 'master' of github.com:lammps/lammps into kk_bugfixes
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2021-08-26 08:21:39 -06:00 |
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7e5782a81b
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Fix deallocation issue in pair_lj_charmm_coul_charmm_kokkos
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2021-08-26 08:21:16 -06:00 |
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45854bab0c
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step version strings for next patch release
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2021-08-26 07:46:24 -04:00 |
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0d8c58db02
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synchronize DomainOMP::pbc() code with Domain::pbc()
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2021-08-26 07:41:57 -04:00 |
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a7f4bbffcf
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avoid segfault when trying to apply (strict) pbc or convert to/from fractional coordinates on an MPI rank without atoms
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2021-08-26 07:10:47 -04:00 |
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c7357d5731
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-08-26 05:30:50 -04:00 |
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6fcd4c0e30
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Merge remote-tracking branch 'github/master' into doc-intro-updates
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2021-08-26 05:29:53 -04:00 |
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