cf3095e938
document restartinfo bug message, add check to Pair::write_restart as well
2018-05-31 19:02:03 -04:00
6056c1db4d
fix restart bug in pair style quip
2018-05-31 18:54:38 -04:00
ef3c0dbf7b
Merge branch 'molecule-template-validity-checks' of https://github.com/jrgissing/lammps into collected-bugfixes
2018-05-31 16:30:25 -04:00
4c18a07193
Merge branch 'fix/adapt-wildcard-bondtypes' of https://github.com/jrgissing/lammps into collected-bugfixes
2018-05-31 16:15:33 -04:00
e3e040227b
Fix issues in Kokkos topology files
2018-05-30 12:31:20 -06:00
82b1ab2ac4
Cleaned up pair body rounded/polyhedron
2018-05-30 00:04:48 -05:00
d4cca615fb
Refactored pair body rounded/polyhedron so that kernel_force() can be derived for other styles
2018-05-29 23:42:03 -05:00
6457e5eedb
Commit1 JT 052918 modifs files
2018-05-29 14:51:21 -06:00
7aab932731
Fixed typos in pair body rounded/polygon header file
2018-05-29 15:49:15 -05:00
b9a8f91753
Limit atom energy change in fix dt/reset
...
Allow limiting of the maximum energy change of an atom in
fix dt/reset in addition to the existing distance limit.
Useful especially for high-energy irradiation.
2018-05-28 10:57:40 +03:00
95e259fe71
also include consistent type checks
2018-05-26 15:18:26 -06:00
69a9f1bf94
molecule templates sanity checks
2018-05-26 15:03:24 -06:00
f2c302c2c4
Added fix wall/body/polygon and related doc pages
2018-05-26 14:59:40 -05:00
4ca870b2a9
Updated doc page for pair body rounded/polygon
2018-05-26 11:41:15 -05:00
179dcd6895
Updated pair body rounded/polygon and rounded/polyhedron
2018-05-26 10:02:53 -05:00
5a23342934
Refactored pair body rounded/polyhedron so that other kernel force models can be implemented in the future
2018-05-26 00:39:55 -05:00
3ba87e52e9
fix/adapt wildcard bondtypes
2018-05-25 21:18:11 -06:00
4bd4b2a1c7
Updated pair body rounded/polygon and rounded/polyhedron
2018-05-24 23:35:49 -05:00
4308f005ab
Updated pair body rounded/polygon
2018-05-24 23:12:01 -05:00
41687a84a4
Added body and pair styles for rounded/polygon and rounded polyhedra, wall fixesthat are compatible with these body styles
2018-05-24 22:55:49 -05:00
18c6d7f289
Fix possible MPI deadlock in pair_snap
2018-05-24 15:31:49 -06:00
1b4068b575
Restore workaround for compiler bug in pair_snap.h
2018-05-24 15:31:22 -06:00
5f0e6d0aa7
Commit JT2 052418
2018-05-24 12:55:39 -06:00
99f4274483
Commit JT 052418 rm comments
2018-05-24 06:59:40 -06:00
d10a470245
second try to implement changes suggested in issue #888
...
In src/rcb.cpp:460 there is an if (smaller > largest).
now if we have one particle you will see that lo[] = hi[] and because
of this smaller == largest == 0 for all values of dim. This causes
this particular part of the code to never be run. In particular the
memcpy inside this if is never executed. This causes an unitialized
memory access in line 472. Additionally, dim is initialized with -1
and thus the accesses in 484 and 485 are problematic. Additionally,
valuehalf_select is never initialized either.
closes #888
2018-05-23 16:05:32 -04:00
102be8dd8b
Commit JT 052318
2018-05-23 11:23:39 -06:00
ce4a446cea
Merge pull request #911 from akohlmey/collected-small-changes
...
Collected small changes and bugfixes
2018-05-22 10:11:12 -06:00
6de4569483
Removed unused variables - corrected documentation
2018-05-22 17:29:51 +02:00
ad5cfb5ae6
Switched member variables from private to protected for lj/cut/dipole/long
2018-05-22 09:55:16 -05:00
fbc435a0cb
Formatted according to Lammps guidelines
2018-05-22 16:40:25 +02:00
108c31e24a
Moved to USER-MISC
2018-05-22 14:56:26 +02:00
1641f78e3e
Merge from lammps master
2018-05-21 16:06:53 -06:00
f5b7419108
fix typo reported in #915
2018-05-21 16:49:00 -04:00
838a1938bb
Added pair styles lj/expand/coul/long to USER-MISC and its gpu version to GPU package, added lj/cut/dipole/long/gpu; and added an example Makfile to build GPU package for multi-arch
2018-05-20 17:03:12 -05:00
5daf1fe0d4
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
124641dc8a
Examples - new local option
2018-05-18 15:13:48 +02:00
e1361a9dca
Merge branch 'master' of https://www.github.com/lammps/lammps
2018-05-17 10:42:18 -04:00
585a164e78
Merge pull request #901 from timattox/bugfix_atom_vec_dpd
...
USER-DPD: bugfix for AtomVecDPD::unpack_restart() and the Kokkos version
2018-05-16 16:45:35 -06:00
133f0922b3
Merge branch 'master' of https://www.github.com/lammps/lammps
2018-05-15 12:58:40 -04:00
1a88ffd5ab
Updated fix_nve_manifold_rattle.cpp
2018-05-15 12:58:32 -04:00
8303d1a375
allow smooth restarts
2018-05-13 22:49:54 -06:00
ca6920be72
Merge pull request #907 from akohlmey/dump_maxfile
...
Implement 'dump_modify maxfiles' feature
2018-05-12 12:59:33 -06:00
f65b06de0e
dump_modify maxfiles tweak
2018-05-11 15:54:16 -06:00
3440b1a2a7
Merge pull request #909 from lammps/tablecut
...
new dihedral table/cut command
2018-05-11 15:41:52 -06:00
437e854741
Commit JT 051118 before CEA
2018-05-11 15:24:26 -06:00
e7598eeec0
ignore new style sources in USER-MSIC
2018-05-11 16:17:00 -04:00
42f22a9723
Merge pull request #908 from akohlmey/coverity-scan-fixes
...
Correct small bugs found by static code analysis
2018-05-11 14:06:18 -06:00
0d8110bc19
Merge pull request #903 from akohlmey/move-enums-to-headers
...
Move enums that have to be consistent across files into a class
2018-05-11 14:05:58 -06:00
44c5e88e24
Merge pull request #902 from junghans/cmake
...
CMake improvements
2018-05-11 14:05:26 -06:00
8d24101df4
patch 11May18
2018-05-11 14:04:49 -06:00
