782a328080
avoid memory leaks when using kspace solvers for lennard-jones
2016-11-01 14:55:13 -04:00
e81ae21dbd
do not access uninitialized data for ewald/disp and pppm/disp
2016-11-01 14:54:16 -04:00
f333d659c2
Using short neighborlists in neigh full
2016-10-29 22:54:43 +02:00
51e2313fac
Using short neighbor lists
2016-10-29 22:35:29 +02:00
e37d2b5c94
Calculating short neighbor lists
2016-10-29 22:20:37 +02:00
c4b86a25a7
Merge branch 'master' into manybody-short-neighbor-list
2016-10-28 11:12:21 -04:00
218e121b41
Merge branch 'master' into bounds-error-with-code-line
2016-10-28 11:11:28 -04:00
4216be49f3
Merge branch 'master' into collected-small-fixes
2016-10-28 10:46:33 -04:00
3870780894
Merge branch 'master' into kokkos-vashishta
2016-10-28 10:43:05 -04:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
f028a9a967
region cylinder is compatible with open_faces[2], so do not disallow it.
2016-10-26 15:04:18 -04:00
ef9f7c818e
fix off-by-one bug in buffer re-allocator
2016-10-26 10:14:08 -04:00
8e61bed2d8
add USER-OMP variant of manybody short neighbor list
2016-10-26 09:51:52 -04:00
3267b34590
simplify short neighbor list implementation. remove unneeded class member
2016-10-26 09:29:27 -04:00
0a417b4016
add short neighbor list support to pair style tersoff
2016-10-26 07:06:38 -04:00
399c0af150
consistent short neighbor list for vashishta and vashishta/table
2016-10-25 23:46:25 -04:00
e8b3f79690
fully tested multi-element compatible short neighbor list for Stillinger-Weber
2016-10-25 23:18:14 -04:00
21619f6a2f
Recommitting reverted change
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
(cherry picked from commit c0b98f5299
2016-10-25 15:25:39 -04:00
039bda9b61
Added updated vashishta for KOKKOS support
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(cherry picked from commit 96089a42547f625e70aa2ac3933d248d2731b731)
2016-10-25 15:07:10 -04:00
6929603eef
Added KOKKOS vashishta
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(cherry picked from commit 5edc474bf0be574ddba96d00bb63894edf400ddb)
2016-10-25 15:07:10 -04:00
7f3f5e8c38
Clean whitespace
2016-10-25 14:46:44 -04:00
f350500e69
Enable write_data
2016-10-25 14:43:12 -04:00
d7c77a419d
Enable write_data for dihedral_fourier
2016-10-25 14:36:18 -04:00
efaa8feab5
Merge pull request #239 from akohlmey/static-analysis-fixes
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Static analysis fixes
2016-10-25 10:32:55 -06:00
ba6d1528bb
Merge branch 'colvars-2016-10-24' of https://github.com/giacomofiorin/lammps into colvars-update
2016-10-24 17:34:28 -04:00
182141b850
Make SMP parallelism for Colvars optional
2016-10-24 17:13:34 -04:00
512c413b7e
whitespace cleanup
2016-10-24 17:13:21 -04:00
7b89e47a38
apply corrections to issues reported by static code analysis
2016-10-24 17:12:28 -04:00
db36c8bcc3
stop with error, if molecule command requires special bond auto-generation before box is defined
2016-10-21 14:51:09 -04:00
991034b632
have bond style table exit when bond length is outside table range
2016-10-21 14:01:06 -04:00
a2e34aab0a
make certain, that atom->maxspecial is incremented with extra special space
2016-10-21 11:55:36 -04:00
9954d5d346
forgot pair table change
2016-10-19 10:47:07 -06:00
3d254780de
Merge branch 'master' of github.com:lammps/lammps
2016-10-19 08:58:22 -06:00
b0cf1ded38
Merge pull request #229 from akohlmey/small-corrections
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collected various small corrections and updates
2016-10-19 08:57:54 -06:00
0891ed83a5
Merge pull request #228 from akohlmey/correct-prd-for-bigbig
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make PRD code compatible with -DLAMMPS_BIGBIG
2016-10-19 08:56:19 -06:00
ffb8eb36da
Revert "recognize any word starting with FP as FPRIME style table"
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This reverts commit 86f5b51133
2016-10-19 10:44:38 -04:00
1a10857244
make PRD code compatible with -DLAMMPS_BIGBIG
2016-10-19 10:43:25 -04:00
2634468676
dead code removal
2016-10-19 10:42:02 -04:00
58141e0559
text edit
2016-10-19 08:41:44 -06:00
393337e7cf
Merge pull request #226 from akohlmey/pair-gauss-mixing
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add mixing support for pair styles gauss and gauss/cut
2016-10-19 08:37:32 -06:00
e0ed218cc4
Merge pull request #224 from akohlmey/get-vars
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provide an accessor for names of LAMMPS variables
2016-10-19 08:36:52 -06:00
86f5b51133
recognize any word starting with FP as FPRIME style table
2016-10-19 09:05:25 -04:00
ccca642b3a
fix typo
2016-10-19 08:08:52 -04:00
7b7cb297e6
add mixing for pair styles gauss and gauss/cut contributed by andrew jewett. also add support for write_data.
2016-10-18 22:26:47 -04:00
5a6dea7a22
Merge branch 'master' into user-nc-dump
2016-10-18 15:36:18 -04:00
2106dce2b3
new fix halt command, other sundry small bug fixes
2016-10-18 13:11:40 -06:00
6e54443d8c
make plain nc dump style a compile time option as well
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according to the package author, lars pastewka, some machines
may have only parallel netcdf and not the serial netcdf installed.
hence both netcdf dump styles neet to be optional depending on
the compile time setting in lib/netcdf/Makefile.lammps
The makefile has been set up to auto-detect the necessary flags
for most regular and correct installations.
2016-10-18 15:11:22 -04:00
ae77664bdd
forgot to include USER-NC-DUMP in PACKUSER variable
2016-10-18 14:45:25 -04:00
