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
1b34bec81a
Prefer DeviceType specification over RangePolicy
2017-07-18 10:59:34 -06:00
a92d792537
update manual links that got broken when removing and renumbering a section
2017-07-18 12:55:55 -04:00
9df61b642e
Removing stray file
2017-07-18 10:44:45 -06:00
3c88b2a980
Fixing execution space issues in KOKKOS package
2017-07-18 09:53:26 -06:00
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
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
296e572e69
better Install.py script for KIM from Ryan Elliott
2017-07-14 16:25:16 -06:00
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
60faca2896
added tilt factors
2017-07-14 10:05:38 -06:00
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
fc36754ca2
Merge pull request #561 from v0i0/fix-airebo-various
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Fix Various AIREBO issues
2017-07-13 13:10:42 -06:00
3a46c34c2f
Merge pull request #574 from lammps/snap-virial
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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
fc6c10c9a9
Merge pull request #571 from hasanmetin/reaxc-omp-credits-update
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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
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Collected small changes
2017-07-13 11:26:47 -06:00
e58bcd8b4a
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
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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
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Dynamic group and normalization support for compute rdf
2017-07-13 11:23:22 -06:00
d3a45f6d50
Merge pull request #560 from aershadinia/master
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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
0af9203fdc
remove useless and incorrect neighbor list request in fix qeq/comb/omp
2017-07-12 18:32:04 -04:00
c24fca61f3
fix possible uninitialized data access with pppm and pppm/disp
2017-07-12 18:14:11 -04:00
01e848387a
avoid accessing uninitialized data when exiting LAMMPS early
2017-07-12 18:00:38 -04:00
734729b0a4
avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address sanitizer
2017-07-12 17:27:49 -04:00
a419c7c57c
update src/.gitignore for fix wall*/ees sources
2017-07-12 11:40:35 -04:00
69d97fa60c
fix enforce2d has to be defined after fixes with enforce2d_flag set
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this check currently only applies to rigid fixes and is needed
so that their respective enforce2d function is called _after_
the post force functions. this is required in combination with
commit a9ff593763
2017-07-12 11:26:16 -04:00
a9ff593763
avoid segfault when calling enforce2d before langevin data has been initialized
2017-07-12 09:48:07 -04:00
f7f4a24930
whitspace cleanup
2017-07-11 15:01:15 -04:00
338fc28970
combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp
2017-07-11 14:59:08 -04:00
5a1e020bf0
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
2017-07-11 08:05:36 -07:00
