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f98aed419c
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document the 'maxelt' define in pair style meam/c and how to change it
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2019-04-06 17:03:24 -04:00 |
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86f4080b71
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some dead code removal in pair style kim.
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2019-04-06 16:48:29 -04:00 |
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59a4d42231
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make default CMake setting for DOWNLOAD_KIM depend on whether the KIM API is found or not
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2019-04-06 16:47:48 -04:00 |
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e8289b0024
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Merge branch 'find-kim-fix' of https://github.com/ellio167/lammps into collected-small-changes
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2019-04-06 16:28:48 -04:00 |
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3070a11041
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guard against extracting too many elements from the MEAM library into the statically sized arrays
this will abort with a meaningful error message and people can fix up their LAMMPS binary as needed.
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2019-04-06 16:23:10 -04:00 |
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47b7437976
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Have FindKIM-API.cmake work in QUIET mode
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2019-04-06 15:08:15 -05:00 |
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6643a4ec92
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Fixup FindKIM-API.cmake and clean up some v2 remnants
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2019-04-06 14:20:21 -05:00 |
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cb27d03c79
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stop with error message when computing per-atom stress for reax/c/omp
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2019-04-06 11:27:04 -04:00 |
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8683e1ebf8
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revert ineffective changes
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2019-04-06 11:24:59 -04:00 |
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d6a12f6c3e
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roll back ineffective changes and add zeroing of allocated storage
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2019-04-06 11:22:22 -04:00 |
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efa8c8d58b
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sanitize file pointer access handling
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2019-04-06 11:21:43 -04:00 |
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bcb6e1be4f
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disable fdotr for virial also for regular pair style reax/c
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2019-04-06 09:45:19 -04:00 |
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bca7364ba3
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disallow using fdotr for computing virial contributions with reax/c/omp
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2019-04-06 09:21:50 -04:00 |
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9334c72c04
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clang can be installed supporting OpenMP without having omp.h installed: add check
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2019-04-06 08:59:06 -04:00 |
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f10534a721
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add code to build msi2lmp with CMake
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2019-04-05 23:56:23 -04:00 |
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de0938da39
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avoid segfault when catching command line flag errors with EXCEPTIONS enabled
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2019-04-05 23:24:43 -04:00 |
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3d7a4fb945
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silence compiler warnings, remove dead code
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2019-04-05 17:04:07 -04:00 |
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d17553d8d2
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add preset to make it easier to use clang with OpenMP and MPI
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2019-04-05 16:52:28 -04:00 |
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e56d69a267
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silence compiler warnings
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2019-04-05 16:52:03 -04:00 |
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67f8c83661
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Merge pull request #1415 from stanmoore1/kk_nh
Fix bug in fix_nh_kokkos
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2019-04-05 16:50:08 -04:00 |
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542d8aaf07
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Fix bug in fix_nh_kokkos
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2019-04-05 14:16:25 -06:00 |
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ac7312caf1
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Merge pull request #1409 from akohlmey/collected-small-changes
Collected small changes and bugfixes for the next patch release
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2019-04-05 15:39:16 -04:00 |
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ed90596849
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Merge pull request #1399 from rtoijala/fix-elstop
Add fix electron/stopping to USER-MISC
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2019-04-05 15:34:41 -04:00 |
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7f040a3676
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Merge pull request #1404 from akohlmey/compute-local-bugfix
Fix bug reported in Issue #1401
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2019-04-05 15:34:10 -04:00 |
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05993a79b8
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Merge branch 'pair_kim_fix' of https://github.com/ellio167/lammps into collected-small-changes
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2019-04-05 11:39:19 -04:00 |
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175f3ee648
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Fix pointer assignment in pair_kim
Bug only affects cases where neighbor list needs to be stripped.
Thanks to Mingjian Wen (@mjwen) for finding and reporting this.
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2019-04-05 10:14:45 -05:00 |
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2e1da2958d
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resolve toctree and paper anchor issues
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2019-04-05 11:04:11 -04:00 |
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2757e4e6e6
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two more false positives
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2019-04-05 10:53:41 -04:00 |
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85a0461a48
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reword and reformat text in Howto_bioFF.txt a little bit. add warnings about msi2lmp's age and lack of maintenance
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2019-04-05 10:53:23 -04:00 |
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20cbe1edff
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Merge branch 'patch-1' of https://github.com/evoyiatzis/lammps into collected-small-changes
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2019-04-05 10:36:53 -04:00 |
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5d3801cb12
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Include info for COMPASS in the Howto section
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2019-04-05 15:50:58 +02:00 |
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383e206cc2
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the GCC folks did it again. :-(
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2019-04-05 08:00:04 -04:00 |
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8b2a8ad08b
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fix stupid typo
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2019-04-05 06:32:59 -04:00 |
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42e8a7613e
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stop with error or print a warning when the system or atom ids get to large for reax/c pair styles
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2019-04-05 06:29:38 -04:00 |
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4f026b9b38
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remove trailing whitespace
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2019-04-05 06:14:10 -04:00 |
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76dfcc1dfd
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Merge branch 'mc-bigbig-fix' of https://github.com/rtoijala/lammps into collected-small-changes
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2019-04-05 06:07:54 -04:00 |
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9543335613
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Merge branch 'master' into collected-small-changes
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2019-04-05 06:05:22 -04:00 |
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f4159ff592
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implement different -DLAMMPS_BIGBIG workaround without breaking format
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2019-04-05 05:53:19 -04:00 |
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e359e80118
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fix bug reported in issue #1410
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2019-04-04 22:39:58 -04:00 |
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dbbf198edb
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more accurate matching of styles using utils::strmatch()
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2019-04-04 17:10:27 -04:00 |
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df94e80bb1
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silence compiler warnings
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2019-04-04 16:52:08 -04:00 |
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4003387fb1
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dead code removal
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2019-04-04 16:51:59 -04:00 |
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ab5c3b0386
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protect against possible buffer overflow
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2019-04-04 16:51:37 -04:00 |
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78bab6ee39
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make format macros in USER-REAXC compatible with -DLAMMPS_BIGBIG
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2019-04-04 16:36:57 -04:00 |
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c52a330a79
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update USER-PLUMED support for version 2.5.1 and fix bug in Install.py script
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2019-04-04 14:19:53 -04:00 |
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265ad4512d
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add sanity check on plumed pre-installed path location
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2019-04-04 13:18:27 -04:00 |
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605524ab66
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Merge pull request #1406 from akohlmey/fix-some-64-bit-integer-issues
Fix some 64 bit integer issues
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2019-04-04 12:47:34 -04:00 |
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968ac3d8d7
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Merge pull request #1367 from mkanski/reax_better_errors
Removing calls to MPI_Abort from reax/c + a fix for a memory leak
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2019-04-04 12:47:02 -04:00 |
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81dd96f970
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print more meaningful error message when trying to access individual data from a local array produced by a compute */local
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2019-04-04 12:42:54 -04:00 |
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50427ce05d
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flag intended fallthrough cases for GNU compilers
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2019-04-04 09:38:53 -04:00 |
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