deb21ad4e2
support variables for more region properties
...
add code to allow the center of a spherical or cylindrical
region to be determined as variables and thus change over time.
2018-12-13 14:06:12 -05:00
4f38878cf4
Removed unnecessary changes to ComputePressure
2018-12-12 17:48:02 -07:00
6f33ce9dba
Made two changes:
...
-recomputed up-to-date pressure tensor (fixes energy
conservation problem with aniso)
-changed ndof for iso (fixes volume fluctuation problem with iso)
2018-12-12 17:31:42 -07:00
e538fd5c6d
added rendezvous alg to fix shake
2018-12-12 17:14:56 -07:00
e39ba20e42
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-12 16:40:07 -05:00
5b0c43108d
detect missing initialization and run it instead of crashing with a non-descript segfault
2018-12-12 16:39:27 -05:00
0ed4da0bf9
Merge branch 'bond/react-delete_atoms' of https://github.com/jrgissing/lammps into collected-post-stable-patches
2018-12-12 00:20:17 -05:00
96c7f256f9
Merge branch 'snap-foundtest' of https://github.com/athomps/lammps into collected-post-stable-patches
2018-12-12 00:16:36 -05:00
02bdda0d05
Merge branch 'remove-reax-meam' into collected-post-stable-patches
2018-12-12 00:14:58 -05:00
be3c80829a
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-12 00:14:41 -05:00
0a610cb482
Merge branch 'sllod' into collected-post-stable-patches
2018-12-12 00:14:33 -05:00
5362b1cfde
use more accurate strncmp() check instead of strstr() and apply the same change to all affected variants of fix nvt/sllod
2018-12-12 00:02:06 -05:00
d15e4b1546
Merge branch 'master' into remove-reax-meam
2018-12-11 23:31:48 -05:00
c4f7b36dc5
whitespace cleanup
2018-12-11 23:14:43 -05:00
04b365818e
fix typo
2018-12-11 23:01:52 -05:00
113a2e328e
Change fix nvt/sllod to allow suffix styles of fix deform
2018-12-11 10:47:34 -07:00
264dd59c75
also output integer sizes and the corresponding define with lmp -h
2018-12-10 17:58:42 -05:00
30017697e3
update src/.gitignore and src/Purge.list for removed styles
2018-12-10 15:20:39 -05:00
3f49eb8515
remove meam and reax from build system
2018-12-10 12:14:03 -05:00
1de2f5fc01
make pair style meam an alias of meam/c
2018-12-10 12:12:29 -05:00
a9c3b8aca0
add reax to DEPRECATED pair style and state when it was removed from LAMMPS
2018-12-10 12:11:56 -05:00
054c525842
remove REAX and MEAM from src folder
2018-12-10 12:07:51 -05:00
7d3caaa1a4
step version date for stable release on wednesday
2018-12-10 11:24:35 -05:00
802bf4bc1f
update .gitignore for recently added files
2018-12-08 15:00:33 -05:00
4078c7897e
fix permissions
2018-12-08 15:00:14 -05:00
7c3d6dc051
propagate rendezvous changes to fix rigid/small
2018-12-07 16:43:01 -07:00
ece1aff7e9
less comm version of special bonds rendezvous
2018-12-07 15:46:27 -07:00
e6321e1020
Merge pull request #1246 from akohlmey/next-patch-release
...
Patch release 7 December 2018
2018-12-07 14:15:12 -05:00
0165f18d59
Merge pull request #1241 from akohlmey/collected-small-fixes
...
Collected small changes and updates for stable release
2018-12-07 11:28:26 -05:00
ee98dc0b96
step version number to 7 December 2018
2018-12-07 06:11:30 -05:00
f8da830c07
fix new[]/delete mismatches and a memory leak in USER-DIFFRACTION package
2018-12-07 05:51:02 -05:00
c44620f00e
make sure all class pointers in the LAMMPS class are initialized to NULL
...
some early use of the LAMMPS class may produce segmentation faults,
if member classes are not yet initialized and their pointers are
pointing to random locations. For NULL we can easily test.
2018-12-07 04:34:00 -05:00
a5f75bbabd
plug memory leaks in USER-CGDNA package pair styles
2018-12-07 04:33:33 -05:00
afaaf442d3
bond/react doc tweaks 2
2018-12-06 21:32:10 -07:00
984f415196
fix memory leak in fix plumed
2018-12-06 19:05:39 -05:00
e37436d646
plug memory leak and avoid accessing uninitialized memory in virial computation and properly handle PPPM/Ewald cases that don't compute a virial
2018-12-06 18:54:25 -05:00
3021189cc9
Merge branch 'master' of github.com:lammps/lammps into gran_mods
2018-12-05 13:52:52 -07:00
fa7e02ea71
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
ac51d0fb89
remove old versions of read_dump and rerun w/o parallel reading support
2018-12-03 15:32:43 -05:00
22f99be57e
Merge remote-tracking branch 'github/read-dump-parallel' into collected-post-stable-patches
...
# Conflicts:
# src/read_dump.cpp
2018-12-03 15:28:34 -05:00
55077cea4d
Merge branch 'lebedeva2' of https://github.com/zbych127/lammps into collected-post-stable-patches
2018-12-03 15:24:31 -05:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
d14404254e
check for illegally deleted atoms
2018-12-01 15:18:11 -07:00
4ec05a3389
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
c69fc90588
detect more incompatible setups for fix tune/kspace, and document
2018-12-01 02:48:22 -05:00
53e66dcd15
bond/react: delete atoms
...
allows deleting of a user-specified set of atoms, based on topology
2018-11-30 22:35:10 -07:00
2e0d69b005
replace STL map with atom->map in special, better code comments
2018-11-30 13:06:31 -07:00
ab1c3f6498
rendevous comm option for special bonds and fix rigid/small
2018-11-30 11:54:48 -07:00
7b68655c4d
remove trailing whitespace
2018-11-30 08:00:08 -05:00
dd84b5c975
make compute stress/mop and stress/mop/profile compatible with per-atom masses
2018-11-30 07:50:57 -05:00
