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f0131393e0
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Merge pull request #248 from akohlmey/collected-small-fixes
collected small bugfixes and updates
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2016-11-04 10:58:42 -06:00 |
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32e0a58343
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Merge pull request #247 from akohlmey/bounds-error-with-code-line
Propagate error error locations for a few more utility functions
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2016-11-04 10:58:14 -06:00 |
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60908eeab4
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Merge pull request #246 from akohlmey/manybody-short-neighbor-list
Manybody short neighbor list
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2016-11-04 10:57:43 -06:00 |
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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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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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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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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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d9891abdf4
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new library functions
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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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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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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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182141b850
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Make SMP parallelism for Colvars optional
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2016-10-24 17:13:34 -04:00 |
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512c413b7e
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whitespace cleanup
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2016-10-24 17:13:21 -04:00 |
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7b89e47a38
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apply corrections to issues reported by static code analysis
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2016-10-24 17:12:28 -04:00 |
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db36c8bcc3
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stop with error, if molecule command requires special bond auto-generation before box is defined
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2016-10-21 14:51:09 -04:00 |
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991034b632
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have bond style table exit when bond length is outside table range
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2016-10-21 14:01:06 -04:00 |
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a2e34aab0a
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make certain, that atom->maxspecial is incremented with extra special space
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2016-10-21 11:55:36 -04:00 |
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9954d5d346
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forgot pair table change
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2016-10-19 10:47:07 -06:00 |
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3d254780de
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Merge branch 'master' of github.com:lammps/lammps
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2016-10-19 08:58:22 -06:00 |
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b0cf1ded38
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Merge pull request #229 from akohlmey/small-corrections
collected various small corrections and updates
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2016-10-19 08:57:54 -06:00 |
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0891ed83a5
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Merge pull request #228 from akohlmey/correct-prd-for-bigbig
make PRD code compatible with -DLAMMPS_BIGBIG
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2016-10-19 08:56:19 -06:00 |
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ffb8eb36da
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Revert "recognize any word starting with FP as FPRIME style table"
This reverts commit 86f5b51133.
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2016-10-19 10:44:38 -04:00 |
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1a10857244
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make PRD code compatible with -DLAMMPS_BIGBIG
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2016-10-19 10:43:25 -04:00 |
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2634468676
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dead code removal
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2016-10-19 10:42:02 -04:00 |
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58141e0559
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text edit
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2016-10-19 08:41:44 -06:00 |
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393337e7cf
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Merge pull request #226 from akohlmey/pair-gauss-mixing
add mixing support for pair styles gauss and gauss/cut
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2016-10-19 08:37:32 -06:00 |
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e0ed218cc4
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Merge pull request #224 from akohlmey/get-vars
provide an accessor for names of LAMMPS variables
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2016-10-19 08:36:52 -06:00 |
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86f5b51133
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recognize any word starting with FP as FPRIME style table
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2016-10-19 09:05:25 -04:00 |
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