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92b2e4256b
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Bug fix for lj/class2/coul/long/gpu
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2019-12-19 14:45:19 -05:00 |
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6b94126f67
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change flag name in pair.h: cntratmstressflag -> centroidstressflag
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2019-11-13 18:37:48 +09:00 |
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7db3d7b5c0
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setting cntatmstressflag = 1 for true pariwise styles
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2019-11-12 00:02:50 +09:00 |
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599a189545
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Patch of class2 dihedral
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2019-11-08 17:28:49 -05:00 |
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59b5ef8fb0
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Patch of Dihedral class2
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2019-11-08 17:17:01 -05:00 |
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4baa665a80
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Patch of class2 dihedral
Fix the NAN problem when any two bonds are nearly parallel
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2019-11-08 16:26:54 -05:00 |
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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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9e7ca428aa
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whitespace cleanup: remove (evil) tabs
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2019-11-03 11:01:42 -05:00 |
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fe20490891
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more use of utils::sfread()
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2019-10-17 17:06:12 -04:00 |
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a00d38572e
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clean up includes in packages CLASS2, COLLOID, COMPRESS, and CORESHELL
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2019-07-06 06:29:22 -04:00 |
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5b3a15bd94
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putting implementation header first in package folder sources
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2019-07-03 19:58:25 -04:00 |
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4ec3a508fc
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bulk removal of #include <cstdio> from header files
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2019-06-27 21:54:07 -04:00 |
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8fd1aaba7e
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Merge pull request #1535 from evoyiatzis/class2
Implementation of inner/middle/outer compute methods for lj/class2/coul/long
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2019-06-25 06:00:06 -04:00 |
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50e76ff7a1
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restore virtual keyword and empty lines in comments
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2019-06-25 05:59:29 -04:00 |
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423eebda25
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restore header
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2019-06-25 05:57:48 -04:00 |
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8b49cac86a
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correct dimensionality of cut_coul property in Pair::extract()
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2019-06-24 09:09:22 -04:00 |
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3b6cc29f64
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Implementation of inner/middle/outer compute methods for lj/class2/coul/long
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2019-06-23 20:16:25 +02:00 |
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ac57b41b4d
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fix line endings and missing EOL at end
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2019-06-14 07:13:06 -04:00 |
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43e3c1520b
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cleaning pair_lj_class2.h of windows line endings
removing DOS/Windows style CR/LF line endings
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2019-06-14 11:50:56 +02:00 |
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c1550ba29b
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implementation of inner/middle/outer for lj/class2
Implementation of inner/middle/outer functions in style lj/class2 to enable integration with respa
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2019-06-13 22:23:01 +02:00 |
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2f20581b29
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Merge pull request #1374 from akohlmey/collected-small-fixes
Collected small changes for the next patch release
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2019-03-25 13:15:45 -04:00 |
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b975d59d9f
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make use of copymode flag in pair style destructors consistent
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2019-03-22 05:15:02 -04:00 |
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ff2d8e55c9
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use ev_init for bonds
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2019-03-13 17:54:10 +01:00 |
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fbd600592b
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use ev_init for dihedrals
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2019-03-13 17:53:22 +01:00 |
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6e6f903818
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use ev_init for angles
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2019-03-13 17:51:41 +01:00 |
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c7af948dfc
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use ev_init for impropers
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2019-03-13 17:50:50 +01:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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89ca07c76e
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Merge branch 'collected-small-changes' into collected-post-stable-patches
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2018-12-29 12:05:30 -05:00 |
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3a7350575c
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tweak coeff argument parsing settings for lj/class2/coul/long
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2018-12-28 17:38:55 -05:00 |
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96eb0ad527
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Update pair_lj_class2_coul_long.cpp
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2018-12-17 18:04:13 +01:00 |
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d91c7f38f6
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Update pair_lj_class2_coul_cut.cpp
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2018-12-17 18:03:25 +01:00 |
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968e56694f
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Update pair_lj_class2.cpp
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2018-12-17 18:02:27 +01:00 |
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0ad44efe24
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Update pair_lj_class2_coul_cut.h
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2018-12-17 18:00:47 +01:00 |
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6625a066b6
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Update pair_lj_class2.h
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2018-12-17 17:57:51 +01:00 |
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92a4dc25b1
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Fix unused params in packages (#1076)
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2018-08-24 10:42:08 -06:00 |
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e3e040227b
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Fix issues in Kokkos topology files
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2018-05-30 12:31:20 -06:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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58e01a9eee
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plug memory leak in pair style lj/class2/coul/long with coulomb tables
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2018-02-25 14:03:07 +01:00 |
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4ec07422f0
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avoid division by zero when using cutoff 0.0 with pair_modify shift yes
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2017-07-14 23:33:00 -04:00 |
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51fc386e72
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correct the inner loop range for resetting cutoffs when redefining a pair style
this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
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2017-05-16 00:26:18 -04:00 |
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5f93fad012
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Add copymode protection to class2 styles
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2017-02-15 13:56:16 -07:00 |
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35753b8f08
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add error location propagation to force->bounds() and force->boundsbig()
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2016-10-26 15:53:02 -04:00 |
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ef079ae4eb
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bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
this closes #56
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2016-10-10 23:56:36 -04:00 |
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29e64df1ba
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15240 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-01 21:27:04 +00:00 |
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e4ea9c0658
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-02-17 15:56:48 +00:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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d72fcf5acc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13303 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-03-27 13:41:29 +00:00 |
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4a975dd8cf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-01-19 23:49:20 +00:00 |
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7518fae9bc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12641 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-10-21 17:09:24 +00:00 |
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