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4f44159d56
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add a test for r-RESPA (only with newton on and for plain styles for now)
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2020-05-21 11:17:49 -04:00 |
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0788a8ee4f
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only collect the per-atom data specific to this test to compare against total pe.
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2020-05-21 11:06:11 -04:00 |
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799b676f89
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must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
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2020-05-21 11:05:16 -04:00 |
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2371db3242
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add missing "reciprocal"
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2020-05-21 07:41:07 -04:00 |
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2dad3cbb2f
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update false positives list for time units correction to the docs
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2020-05-21 01:37:11 -04:00 |
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b8544de37b
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tweak error margin
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2020-05-21 01:30:04 -04:00 |
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f9e57392f3
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properly honor verbose/no-verbose run flag
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2020-05-21 01:14:02 -04:00 |
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4eca3c46a6
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fix bug that messes up r-RESPA from some strange reason.
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2020-05-21 01:13:48 -04:00 |
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e784afd60f
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use proper units (fmsec -> fs, psec -> ps and so on)
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2020-05-21 01:13:15 -04:00 |
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293bfa0485
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fix typo
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2020-05-21 01:13:03 -04:00 |
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8691579def
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Merge pull request #2098 from lammps/unittest
Add first part of an integrated unit test framework
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2020-05-20 15:44:52 -04:00 |
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5281dea651
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Merge pull request #2095 from stanmoore1/kk_snap_beta
Fix redundant computation in Kokkos Pair SNAP on GPUs
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2020-05-20 15:30:17 -04:00 |
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8bc2c4748c
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add option to test main program to override the value of the INPUT_FOLDER variable
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2020-05-20 15:23:32 -04:00 |
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917b7dd4fa
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move definition of the INPUT_FOLDER variable from header to implementation file
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2020-05-20 15:22:43 -04:00 |
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58ca1dcf8e
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Merge pull request #2094 from akohlmey/collected-small-changes
Collected small changes and bug fixes for the next patch release
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2020-05-20 14:33:34 -04:00 |
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c50bd25d42
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Merge pull request #2093 from junghans/lammps_cleanup
remove fftw_cleanup() from main()
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2020-05-20 14:26:41 -04:00 |
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2536076ce9
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cosmetic changes for consistent source formatting
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2020-05-20 07:40:37 -04:00 |
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2712a20f91
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build common unit test sources into a static library and link with it
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2020-05-20 07:32:32 -04:00 |
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76fb797264
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Simplify tests
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2020-05-20 04:12:48 -04:00 |
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5533b9233f
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Fix indentation
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2020-05-20 02:48:02 -04:00 |
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ad6ae7317e
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Use std::make_pair
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2020-05-20 02:45:16 -04:00 |
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34456294dd
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Cleanup
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2020-05-20 02:03:00 -04:00 |
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46e0c8b6b7
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Remove duplicated read_yaml_file function
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2020-05-20 01:32:50 -04:00 |
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73e766b933
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Remove another unneeded class
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2020-05-20 01:30:34 -04:00 |
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50d4cf210c
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Remove unnecessary classes
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2020-05-19 23:37:11 -04:00 |
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c0acb3a438
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Remove multiple definitions of STRINGIFY
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2020-05-19 23:15:22 -04:00 |
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c04a71a239
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add unit test framework for pair, bond, angle styles from progguide branch
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2020-05-19 22:24:31 -04:00 |
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1517daeaed
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add support for extracting r0 array to bond style zero
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2020-05-19 21:54:50 -04:00 |
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16ce10aefc
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the first argument to Bond::extract() should be const char * not char *.
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2020-05-19 21:54:31 -04:00 |
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5827f69da5
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OpenMPI's "sm" transport layer has gone from some newer versions. use "tcp" as lowest common denominator
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2020-05-19 20:25:53 -04:00 |
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48a9e0d732
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consolidate setting CMake policy CMP0074 into main cmake file
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2020-05-19 15:20:41 -04:00 |
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16db223d03
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update test for whether to set CMake policy CMP0074 is needed.
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2020-05-19 11:53:47 -04:00 |
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ffaa77af6b
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reintroduce bugfix for bessel function distributed random numbers
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2020-05-19 09:02:17 -04:00 |
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4ac7a26fe1
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add support for extracting r0 array to bond style zero
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2020-05-18 19:37:54 -04:00 |
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6b1dbe2393
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the first argument to Bond::extract() should be const char * not char *.
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2020-05-18 18:15:10 -04:00 |
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93fe33553a
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need to set CMake policy CMP0074 to NEW behavior also for finding TBB Malloc
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2020-05-18 17:50:28 -04:00 |
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8395ec9e43
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avoid segfault with eam/intel when using it with a hybrid pair style
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2020-05-18 14:31:57 -04:00 |
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c67ca88b04
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Fix redundant computation in SNAP on GPUs
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2020-05-18 08:42:30 -07:00 |
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9ed2824de8
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add missing coulomb tabulation to pair style lj/class2/coul/long
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2020-05-15 22:14:08 -04:00 |
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dc74fac4d3
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silence compiler warning
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2020-05-15 20:04:49 -04:00 |
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fa7319e626
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drop fftw_cleanup() completely
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2020-05-15 16:57:44 -06:00 |
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b1ee9ad1fe
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Merge pull request #2091 from stanmoore1/kk_summit
Rename Kokkos Makefile
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2020-05-15 17:39:53 -04:00 |
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d39457e46e
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Merge pull request #2092 from lammps/omega-angmom
Initialize omega and angmom when reading a data file
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2020-05-15 17:20:54 -04:00 |
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6f0a56c176
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cmake: fftw is now a private dep
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2020-05-15 13:42:51 -06:00 |
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58b304be62
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move fftw_cleanup() into LAMMPS::cleanup()
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2020-05-15 13:30:55 -06:00 |
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f1a9eab5da
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initialze omega and angmom when read data file
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2020-05-15 13:07:34 -06:00 |
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1d52e7f243
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Rename Kokkos Makefile
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2020-05-15 12:19:16 -06:00 |
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37442ca5cf
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fix bug in USER-OMP with "pair_modify compute no" and "kspace_modify compute no"
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2020-05-15 08:06:23 -04:00 |
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e36d2ce3e6
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Do not use -ffast-math by default. Too large a chance of miscompiled code.
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2020-05-14 20:48:43 -04:00 |
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87c34fb144
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dihedral base class did not initialize suffix_flag member.
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2020-05-14 20:48:21 -04:00 |
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