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bfd711ad12
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fixed missing initialization of xpbc as well as deallocation in constructor
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2018-08-21 17:29:38 -06:00 |
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c23534019c
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fixed typo in example file name
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2018-08-21 17:28:42 -06:00 |
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3573970e4a
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fixed double definition, removed virial check for p3m and removed unused function definition Scafacos::pack...
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2018-08-21 17:04:52 -06:00 |
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fc7d9ff558
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apply PBC to coords passed to scafacos
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2018-08-21 11:12:21 -06:00 |
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e08aaa7e39
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added examples for P3M with ScaFaCoS
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2018-08-08 15:03:47 -06:00 |
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2a5e550bda
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updated log files
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2018-08-08 15:02:19 -06:00 |
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fc93a79fdd
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updated to support ScaFaCoS 1.0.1
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2018-08-08 14:05:28 -06:00 |
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7f5476b408
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removed deprecated log files (will be replaced with more current ones)
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2018-08-08 14:04:41 -06:00 |
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76ad2b35a9
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Merge remote-tracking branch 'origin/master' into ScaFaCoS
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2018-08-08 09:53:32 -06:00 |
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74633ce28f
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fixed merge conflict
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2018-08-08 09:53:27 -06:00 |
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985318203d
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Merge pull request #1038 from stanmoore1/issue-1037
KOKKOS Package bugfix: Workaround for issue #1037
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2018-08-08 08:42:21 -06:00 |
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ff87cdb8f4
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Merge pull request #1041 from rbberger/fix_gpu_segfault
Add extra check for OpenCL timers
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2018-08-08 08:41:32 -06:00 |
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a3fad229ab
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Merge pull request #1040 from lammps/natom
enable more correct natoms computation when atoms are lost
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2018-08-08 08:41:15 -06:00 |
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fac5e29f48
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Merge pull request #994 from danicholson/user-uef-image-flags
USER-UEF support for image flags
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2018-08-08 08:40:56 -06:00 |
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ac7aeb6862
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Add extra check for OpenCL timers
Fixes issue #1034 by preventing time() to access non-existent OpenCL events
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2018-08-07 21:43:59 -04:00 |
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d27215b7e1
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enable more correct natoms computation when atoms are lost
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2018-08-07 15:05:07 -06:00 |
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48fd8b46ee
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cleaned documentation, added p3m entry for allowed tolerance type
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2018-08-07 15:04:37 -06:00 |
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eb86ec3eea
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added support for p3m, added check for compatible tolerance / method combinations (should they not be caught by ScaFaCoS itself)
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2018-08-07 15:03:48 -06:00 |
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cdde51d8af
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fixed example so that P3M also works, changed tolerance type in the FMM example
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2018-08-07 14:29:04 -06:00 |
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a944d1c913
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fixed missing REQUIRED and introduced the compilation of internal sub-libraries (FFTW,PFFT,PNFFT)
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2018-08-07 14:26:53 -06:00 |
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0a27b7065b
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bug fixes: ScaFaCoS returns virial as 9-value array, requires copies to Lammps 6-value array; fixed error in compuation of per-atom energy calculation
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2018-08-06 16:01:39 -06:00 |
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953b283773
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updated URL for tarball download
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2018-08-06 15:59:46 -06:00 |
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b97195d48f
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CMake: download ScaFaCoS, compile and link it - required resorting, as Fortran MPI is required
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2018-08-06 15:58:53 -06:00 |
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32917f4caa
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Workaround for issue 1037
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2018-08-06 10:50:06 -06:00 |
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e88311235f
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Merge pull request #1033 from lammps/doc-reorg-commands
replace Section_commands.txt file
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2018-08-06 08:20:59 -06:00 |
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78bddacd88
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Merge pull request #1032 from lammps/slope
bug-fix for slope() function in variable
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2018-08-06 08:20:32 -06:00 |
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fba9f0aaae
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Fix various links
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2018-08-06 00:10:06 -04:00 |
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6927ed5eb9
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Fix pair body rounded polygon and polyhedron links
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2018-08-06 00:01:38 -04:00 |
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6de3dab72a
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Remove duplicates
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2018-08-05 23:59:52 -04:00 |
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82744773b3
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replace Section_commands.txt file
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2018-08-03 16:04:54 -06:00 |
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31c3c6c93e
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Merge pull request #1031 from akohlmey/cmake-cross-linux-mingw
Allow cross-compiling from linux to windows with cmake
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2018-08-03 14:55:03 -06:00 |
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382e3b08ac
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Merge pull request #1028 from lammps/doc-reorg-intro-howto
changes for Intro and Howto doc pages
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2018-08-03 14:54:34 -06:00 |
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94bf221258
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implemented checks for unsupported solvers
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2018-08-03 11:31:50 -06:00 |
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e8774dce97
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removed thread restriction on make command, should make the building process faster
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2018-08-03 11:31:11 -06:00 |
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5789ef9128
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bug-fix for slope() function in variable
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2018-08-03 10:08:02 -06:00 |
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463e34cef5
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Merge remote-tracking branch 'origin/master' into HEAD
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2018-08-03 08:13:12 -06:00 |
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2321c8ff37
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Merge remote-tracking branch 'origin/master' into doc-reorg-intro-howto
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2018-08-03 00:12:58 -04:00 |
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9cc75792d6
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Update lammps.book
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2018-08-02 23:29:29 -04:00 |
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f330013584
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lost SPIN in package list
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2018-08-02 14:26:02 -06:00 |
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39f61a78f2
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couple more doc page tweaks
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2018-08-02 14:09:00 -06:00 |
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c105e21a73
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more mods to Intro section
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2018-08-02 13:58:25 -06:00 |
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efaebe0eb0
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READMEs for USER-SCAFACOS completed
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2018-08-02 13:44:12 -06:00 |
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1b0a8fdc9b
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Merge pull request #942 from tootea/nhfixes
Fix discrepancies between fix_nh and papers
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2018-08-02 11:16:54 -06:00 |
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fb03924e83
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patch 2Aug18
patch_2Aug2018
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2018-08-02 11:12:57 -06:00 |
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4faeda28ee
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allow cross-compiling from linux to windows with cmake
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2018-08-02 06:38:25 -04:00 |
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ad88ecd3ef
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Merge pull request #1030 from akohlmey/collected-small-fixes
Collected small fixes for the next patch release
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2018-08-01 10:54:31 -06:00 |
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d598e7c60e
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rename preprocessor guard to prevent multiple inclusion to be consistent with file name
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2018-08-01 15:54:46 +02:00 |
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42948b60ee
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corrections for broken links in the html docs
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2018-08-01 14:37:03 +02:00 |
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d877a12e0c
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Merge branch 'fix_xrd_histo' of https://github.com/king-michael/lammps into collected-small-fixes
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2018-08-01 13:57:56 +02:00 |
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c8be5a3f2d
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change ave/histo to ave/histo/weight
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2018-08-01 11:11:18 +02:00 |
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