|
|
fac3e3daa2
|
Merge pull request #581 from libAtoms/idces2quip
Modified USER-QUIP interface to pass lammps atom IDs
|
2017-07-20 12:04:32 -06:00 |
|
|
|
72e5f537c8
|
Merge pull request #576 from akohlmey/sanitizer-changes
Collected changes for issues detected by gcc -fsanitize
|
2017-07-20 12:03:40 -06:00 |
|
|
|
8499e72cdc
|
updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with multiple threads in use
|
2017-07-20 12:11:46 -04:00 |
|
|
|
52a1c54d50
|
support QUIP wrapper API version query, relax hybrid restriction to allow hybrid/overlay, update docs
|
2017-07-19 13:17:35 -04:00 |
|
|
|
fcf9607a66
|
Update USER_QUIP docs to clarify use of "special_bonds"
|
2017-07-19 17:47:21 +01:00 |
|
|
|
148364949e
|
fix memory corruption issue in fix reax/c/species
|
2017-07-18 16:11:49 -04:00 |
|
|
|
17aff29fe2
|
fix off-by-one bug when copying strings
|
2017-07-18 15:48:31 -04:00 |
|
|
|
f96b9e0dcf
|
add various checks and improvements to identify incompatible uses and warn or exit with error message
|
2017-07-18 15:48:18 -04:00 |
|
|
|
02572a4099
|
add workaround that allows pair style quip to work with -DLAMMPS_BIGBIG, assuming tags are still only 32-bit signed integer
|
2017-07-18 14:41:38 -04:00 |
|
|
|
085cbee116
|
protect LAMMPS from calling incompatible QUIP library with -DLAMMPS_BIGBIG
|
2017-07-18 11:17:25 -04:00 |
|
|
|
4ad9528999
|
safer handling of memory management for lists in reax/c
|
2017-07-18 07:37:14 -04:00 |
|
|
|
358915d16e
|
avoid division by zero in peri pair styles
|
2017-07-18 07:26:45 -04:00 |
|
|
|
d9186c8fde
|
Revert "use neighbor list exclusions instead of a zero cutoff"
This reverts commit bbb4d63db9.
|
2017-07-18 01:17:34 -04:00 |
|
|
|
bc5186bc30
|
fix unitialized pointer issue in USER-OMP with pppm/disp
|
2017-07-18 00:44:24 -04:00 |
|
|
|
c083d5d6f3
|
fix memory leak in list of neighbor list requests
|
2017-07-18 00:18:03 -04:00 |
|
|
|
c3a2ed0d1b
|
plug small memory leak in USER-OMP variants of pppm kspace styles
|
2017-07-17 23:56:38 -04:00 |
|
|
|
23033404b0
|
skip table consistency check for bitmapped tables
|
2017-07-17 18:18:21 -04:00 |
|
|
|
bda0730169
|
Modified the quip/lammps interface to pass lammps atom ids
|
2017-07-17 16:55:05 +01:00 |
|
|
|
992ce79701
|
add sanity checks to EAM potential file reader subroutine
|
2017-07-16 14:37:30 -04:00 |
|
|
|
4ec07422f0
|
avoid division by zero when using cutoff 0.0 with pair_modify shift yes
|
2017-07-14 23:33:00 -04:00 |
|
|
|
3f297382ac
|
Revert "do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by zero errors"
This reverts commit a04711b21f.
|
2017-07-14 22:41:59 -04:00 |
|
|
|
cc9b3864bf
|
Merge pull request #577 from v0i0/airebo-kim-difference
AIREBO: Add doc about OpenKIM issue
|
2017-07-14 16:22:15 -06:00 |
|
|
|
bbb4d63db9
|
use neighbor list exclusions instead of a zero cutoff
|
2017-07-14 14:52:08 -04:00 |
|
|
|
1c92eecea7
|
move updated gauss_flow example to the correct folder
|
2017-07-14 14:01:41 -04:00 |
|
|
|
a04711b21f
|
do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by zero errors
|
2017-07-14 13:49:28 -04:00 |
|
|
|
e084d4dad6
|
print warnings in Pair::init() only on MPI rank 0
|
2017-07-14 13:48:21 -04:00 |
|
|
|
522bc13d67
|
avoid casts to the wrong derived class, which upsets code analysis tools. seems to improve performance, too.
|
2017-07-14 13:47:49 -04:00 |
|
|
|
14f1d646ad
|
provide working examples for all four peridynamics models and reference outputs
|
2017-07-14 13:46:19 -04:00 |
|
|
|
3b1134c164
|
correct formatting error in peridynamics pair style docs
|
2017-07-14 13:42:02 -04:00 |
|
|
|
4d4c03a1e4
|
restore gaussian flow example that was lost. tweak input to make it usable for comparing
|
2017-07-14 12:33:40 -04:00 |
|
|
|
e5405cdb04
|
AIREBO: Add doc about OpenKIM issue
|
2017-07-14 17:57:25 +02:00 |
|
|
|
8a1db83b73
|
silence static code analysis warning
|
2017-07-14 10:31:51 -04:00 |
|
|
|
de45a46529
|
Merge branch 'compute_rdf_dynamic' into sanitizer-changes
|
2017-07-13 17:39:12 -04:00 |
|
|
|
32ca58bdf2
|
whitespace cleanup
|
2017-07-13 17:34:30 -04:00 |
|
|
|
111786e92e
|
avoid trying to free NULL pointers and reallocate storage for OpenMP, when not using OpenMP styles
|
2017-07-13 17:33:56 -04:00 |
|
|
|
132cee9840
|
protect warning printf()s to be only printed on rank 0
|
2017-07-13 17:33:00 -04:00 |
|
|
|
609c8b1e87
|
add flag to reax/c system struct to signaling, whether OpenMP is active
|
2017-07-13 17:32:27 -04:00 |
|
|
|
9988030409
|
Merge pull request #563 from akohlmey/airebo-example
Add AIREBO and AIREBO-M example input deck
|
2017-07-13 13:12:30 -06:00 |
|
|
|
fc36754ca2
|
Merge pull request #561 from v0i0/fix-airebo-various
Fix Various AIREBO issues
|
2017-07-13 13:10:42 -06:00 |
|
|
|
3a46c34c2f
|
Merge pull request #574 from lammps/snap-virial
changes to SNAP virial from Aidan
|
2017-07-13 13:07:29 -06:00 |
|
|
|
cb935730c0
|
Merge branch 'master' into compute_rdf_dynamic
|
2017-07-13 15:02:50 -04:00 |
|
|
|
983eb0e80d
|
Merge pull request #572 from junghans/data2xmovie
tools/Makefile: remove remains of data2xmovie
|
2017-07-13 11:27:46 -06:00 |
|
|
|
fc6c10c9a9
|
Merge pull request #571 from hasanmetin/reaxc-omp-credits-update
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
|
2017-07-13 11:27:18 -06:00 |
|
|
|
a3a0c9b144
|
Merge pull request #570 from akohlmey/collected-small-changes
Collected small changes
|
2017-07-13 11:26:47 -06:00 |
|
|
|
b64849d574
|
Merge pull request #569 from ellio167/kim-install-py
Kim install py
|
2017-07-13 11:24:43 -06:00 |
|
|
|
e58bcd8b4a
|
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
Workaround for data corruption when using fix gcmc in parallel with shake or fix rigid
|
2017-07-13 11:23:49 -06:00 |
|
|
|
ef2f4980e9
|
Merge pull request #566 from akohlmey/compute_rdf_dynamic
Dynamic group and normalization support for compute rdf
|
2017-07-13 11:23:22 -06:00 |
|
|
|
d3a45f6d50
|
Merge pull request #560 from aershadinia/master
EES wall potential
|
2017-07-13 11:22:47 -06:00 |
|
|
|
d0cc1dfbb8
|
changes to SNAP virial from Aidan
|
2017-07-13 11:19:35 -06:00 |
|
|
|
de8d417aec
|
fix off-by-one memory allocation bug
|
2017-07-13 10:55:13 -04:00 |
|
