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8214555b29
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Merge pull request #244 from ketankhare/patch-2
Enable write_data for dihedral style fourier
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2016-11-04 10:57:20 -06:00 |
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f48b71f46b
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added examples/threebody, fix reaxc/speceies/kk
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2016-11-04 10:56:04 -06:00 |
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6cc4eb19af
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remove the misleading "(which it is by default)" from several doc files
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2016-11-04 12:20:17 -04:00 |
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7d23a0737e
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add thorough checking for valid arguments to -partition or -p
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2016-11-04 00:42:23 -04:00 |
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02510ec321
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add temporary force accumulation to local variables for vashishta styles
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2016-11-02 22:32:30 -04:00 |
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33140e5004
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accumulate forces in temporary local variables for tersoff
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2016-11-02 22:16:53 -04:00 |
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639fb6f444
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use local variables for more efficient force accumulation
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2016-11-02 17:20:56 -04:00 |
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b156771721
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build short neighbor list for sw on based on ij parameters only
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2016-11-02 17:09:32 -04:00 |
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5d787f7f16
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avoid tiny memory leak, when the restart command is specified multiple times
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2016-11-01 21:39:12 -04:00 |
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c8f4b55588
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avoid uninitialized data for using ewald/disp with lj only
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2016-11-01 16:48:30 -04:00 |
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e13e4031cf
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avoid memory leak in pppm/disp/omp
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2016-11-01 16:48:00 -04:00 |
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782a328080
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avoid memory leaks when using kspace solvers for lennard-jones
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2016-11-01 14:55:13 -04:00 |
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e81ae21dbd
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do not access uninitialized data for ewald/disp and pppm/disp
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2016-11-01 14:54:16 -04:00 |
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7fdd6e2807
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remove work repetitions for 'the'
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2016-11-01 11:40:07 -04:00 |
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2e0d304c7e
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remove word repetitions for 'a'
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2016-11-01 11:36:11 -04:00 |
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f333d659c2
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Using short neighborlists in neigh full
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2016-10-29 22:54:43 +02:00 |
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51e2313fac
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Using short neighbor lists
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2016-10-29 22:35:29 +02:00 |
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e37d2b5c94
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Calculating short neighbor lists
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2016-10-29 22:20:37 +02:00 |
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c4b86a25a7
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Merge branch 'master' into manybody-short-neighbor-list
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2016-10-28 11:12:21 -04:00 |
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218e121b41
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Merge branch 'master' into bounds-error-with-code-line
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2016-10-28 11:11:28 -04:00 |
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93d393aa69
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permission cleanup in tools folder
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2016-10-28 10:48:35 -04:00 |
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4216be49f3
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Merge branch 'master' into collected-small-fixes
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2016-10-28 10:46:33 -04:00 |
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3870780894
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Merge branch 'master' into kokkos-vashishta
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2016-10-28 10:43:05 -04:00 |
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c3a1e72183
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Version 27 Oct 2016
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2016-10-27 11:40:36 -04:00 |
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d9891abdf4
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new library functions
patch_27Oct2016
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2016-10-27 09:34:04 -06:00 |
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f9a9e27f5a
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add error location propagation to atom->set_mass() and atom->check_mass()
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2016-10-26 16:01:40 -04:00 |
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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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f028a9a967
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region cylinder is compatible with open_faces[2], so do not disallow it.
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2016-10-26 15:04:18 -04:00 |
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ef9f7c818e
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fix off-by-one bug in buffer re-allocator
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2016-10-26 10:14:08 -04:00 |
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8e61bed2d8
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add USER-OMP variant of manybody short neighbor list
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2016-10-26 09:51:52 -04:00 |
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3267b34590
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simplify short neighbor list implementation. remove unneeded class member
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2016-10-26 09:29:27 -04:00 |
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0a417b4016
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add short neighbor list support to pair style tersoff
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2016-10-26 07:06:38 -04:00 |
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399c0af150
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consistent short neighbor list for vashishta and vashishta/table
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2016-10-25 23:46:25 -04:00 |
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e8b3f79690
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fully tested multi-element compatible short neighbor list for Stillinger-Weber
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2016-10-25 23:18:14 -04:00 |
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21619f6a2f
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Recommitting reverted change
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
(cherry picked from commit c0b98f5299)
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2016-10-25 15:25:39 -04:00 |
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039bda9b61
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Added updated vashishta for KOKKOS support
(cherry picked from commit 96089a42547f625e70aa2ac3933d248d2731b731)
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2016-10-25 15:07:10 -04:00 |
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6929603eef
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Added KOKKOS vashishta
(cherry picked from commit 5edc474bf0be574ddba96d00bb63894edf400ddb)
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2016-10-25 15:07:10 -04:00 |
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7f3f5e8c38
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Clean whitespace
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2016-10-25 14:46:44 -04:00 |
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f350500e69
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Enable write_data
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2016-10-25 14:43:12 -04:00 |
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d7c77a419d
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Enable write_data for dihedral_fourier
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2016-10-25 14:36:18 -04:00 |
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efaa8feab5
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Merge pull request #239 from akohlmey/static-analysis-fixes
Static analysis fixes
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2016-10-25 10:32:55 -06:00 |
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ad5f7c4581
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Merge pull request #238 from giacomofiorin/colvars-2016-10-24
Colvars fixes and small changes
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2016-10-25 10:32:41 -06:00 |
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6b33499135
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Merge pull request #231 from akohlmey/collected-doc-fixes
Collected doc fixes
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2016-10-25 10:30:34 -06:00 |
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63eada2425
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fix issue with docs for orientorder/atom compute reported by @andeplane
this closes #243
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2016-10-25 12:12:48 -04:00 |
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1a436bd7a9
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Merge branch 'collected-doc-fixes' of github.com:akohlmey/lammps into collected-doc-fixes
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2016-10-25 11:58:42 -04:00 |
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52dd9aee5f
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Merge branch 'master' into collected-doc-fixes
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2016-10-25 11:55:09 -04:00 |
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eca96e21ef
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Merge branch 'doc'
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2016-10-25 09:46:07 -06:00 |
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9c81ad1ab6
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doc page changes
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2016-10-25 09:45:55 -06:00 |
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f8367e3d0f
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update documentation pdf for updated colvars lib
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2016-10-24 17:49:53 -04:00 |
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ba6d1528bb
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Merge branch 'colvars-2016-10-24' of https://github.com/giacomofiorin/lammps into colvars-update
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2016-10-24 17:34:28 -04:00 |
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