lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
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c24e316baaa6 | Axel Kohlmeyer | avoid floating point overflows in iterative solvers of fix shake | Jul 23 2017 | |||
2c6e177d5c55 | Axel Kohlmeyer | avoid reporting negative memory allocation when memory_usage() is called before… | Jul 23 2017 | |||
7b2182833fea | Axel Kohlmeyer | disallow binary output with dump style local. fixes #596 | Jul 22 2017 | |||
8d485ea128d9 | Stan Moore | Remove hardcoded execution spaces | Jul 22 2017 | |||
f4b6b67f6ee6 | Stan Moore | Fixing more execution space issues in KOKKOS package | Jul 21 2017 | |||
8ed881947ff9 | Stan Moore | Fix execution space in manybody potentials | Jul 21 2017 | |||
a477f26477fa | Axel Kohlmeyer | add support for trapping floating point exception as an optional compile time… | Jul 21 2017 | |||
00474ab09dcd | Axel Kohlmeyer | handle one more case where allowing shifted potential with cutoff 0.0 would… | Jul 21 2017 | |||
733ea61bf107 | Axel Kohlmeyer | correct typo in USER-REAXC code | Jul 21 2017 | |||
ec23aef20b22 | Axel Kohlmeyer | fix reaxc division by zero bug also for USER-OMP variant | Jul 21 2017 | |||
61b1487cbd93 | Axel Kohlmeyer | avoid division by zero in reaxff bond interaction computations in very rare… | Jul 21 2017 | |||
3cd597e948fa | sjplimp/GitHub | Merge pull request #585 from akohlmey/make-py-manual-cleanup | Jul 20 2017 | |||
eca61226c267 | sjplimp/GitHub | Merge pull request #583 from giacomofiorin/colvars-update-2017-07-19 | Jul 20 2017 | |||
fac3e3daa237 | sjplimp/GitHub | Merge pull request #581 from libAtoms/idces2quip | Jul 20 2017 | |||
72e5f537c8d0 | sjplimp/GitHub | Merge pull request #576 from akohlmey/sanitizer-changes | Jul 20 2017 | |||
a351977c5904 | Axel Kohlmeyer | update manual links that got broken when removing and renumbering a section | Jul 20 2017 | |||
8499e72cdc91 | Axel Kohlmeyer | updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with… | Jul 20 2017 | |||
ee6cac826e65 | Giacomo Fiorin | Update Colvars to version 2017-07-15 and support automated builds for it | Jul 19 2017 | |||
52a1c54d500e | Axel Kohlmeyer | support QUIP wrapper API version query, relax hybrid restriction to allow… | Jul 19 2017 | |||
148364949e21 | Axel Kohlmeyer | fix memory corruption issue in fix reax/c/species | Jul 18 2017 | |||
17aff29fe2e7 | Axel Kohlmeyer | fix off-by-one bug when copying strings | Jul 18 2017 | |||
f96b9e0dcf55 | Axel Kohlmeyer | add various checks and improvements to identify incompatible uses and warn or… | Jul 18 2017 | |||
02572a4099a6 | Axel Kohlmeyer | add workaround that allows pair style quip to work with -DLAMMPS_BIGBIG… | Jul 18 2017 | |||
1b34bec81a2c | Stan Moore | Prefer DeviceType specification over RangePolicy | Jul 18 2017 | |||
a92d79253734 | Axel Kohlmeyer | update manual links that got broken when removing and renumbering a section | Jul 18 2017 | |||
9df61b642e56 | Stan Moore | Removing stray file | Jul 18 2017 | |||
3c88b2a9805b | Stan Moore | Fixing execution space issues in KOKKOS package | Jul 18 2017 | |||
085cbee1163d | Axel Kohlmeyer | protect LAMMPS from calling incompatible QUIP library with -DLAMMPS_BIGBIG | Jul 18 2017 | |||
4ad952899922 | Axel Kohlmeyer | safer handling of memory management for lists in reax/c | Jul 18 2017 | |||
358915d16ee7 | Axel Kohlmeyer | avoid division by zero in peri pair styles | Jul 18 2017 | |||
bc5186bc30e1 | Axel Kohlmeyer | fix unitialized pointer issue in USER-OMP with pppm/disp | Jul 18 2017 | |||
c083d5d6f3f8 | Axel Kohlmeyer | fix memory leak in list of neighbor list requests | Jul 18 2017 | |||
c3a2ed0d1b30 | Axel Kohlmeyer | plug small memory leak in USER-OMP variants of pppm kspace styles | Jul 18 2017 | |||
23033404b0a4 | Axel Kohlmeyer | skip table consistency check for bitmapped tables | Jul 18 2017 | |||
bda07301693a | Max Veit | Modified the quip/lammps interface to pass lammps atom ids | Jul 17 2017 | |||
992ce797010d | Axel Kohlmeyer | add sanity checks to EAM potential file reader subroutine | Jul 16 2017 | |||
4ec07422f07c | Axel Kohlmeyer | avoid division by zero when using cutoff 0.0 with pair_modify shift yes | Jul 15 2017 | |||
3f297382ac1f | Axel Kohlmeyer | Revert "do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and… | Jul 15 2017 | |||
296e572e6998 | Steve Plimpton | better Install.py script for KIM from Ryan Elliott | Jul 15 2017 | |||
a04711b21f06 | Axel Kohlmeyer | do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by… | Jul 14 2017 | |||
e084d4dad633 | Axel Kohlmeyer | print warnings in Pair::init() only on MPI rank 0 | Jul 14 2017 | |||
522bc13d6786 | Axel Kohlmeyer | avoid casts to the wrong derived class, which upsets code analysis tools. seems… | Jul 14 2017 | |||
60faca2896ee | Christian Negre | added tilt factors | Jul 14 2017 | |||
e5405cdb0477 | Markus Hoehnerbach | AIREBO: Add doc about OpenKIM issue | Jul 14 2017 | |||
8a1db83b7306 | Axel Kohlmeyer | silence static code analysis warning | Jul 14 2017 | |||
de45a46529f9 | Axel Kohlmeyer | Merge branch 'compute_rdf_dynamic' into sanitizer-changes | Jul 13 2017 | |||
32ca58bdf23c | Axel Kohlmeyer | whitespace cleanup | Jul 13 2017 | |||
111786e92e0f | Axel Kohlmeyer | avoid trying to free NULL pointers and reallocate storage for OpenMP, when not… | Jul 13 2017 | |||
132cee984051 | Axel Kohlmeyer | protect warning printf()s to be only printed on rank 0 | Jul 13 2017 | |||
609c8b1e8774 | Axel Kohlmeyer | add flag to reax/c system struct to signaling, whether OpenMP is active | Jul 13 2017 | |||
fc36754ca22a | sjplimp/GitHub | Merge pull request #561 from v0i0/fix-airebo-various | Jul 13 2017 | |||
3a46c34c2fa3 | sjplimp/GitHub | Merge pull request #574 from lammps/snap-virial | Jul 13 2017 | |||
cb935730c0b6 | Axel Kohlmeyer | Merge branch 'master' into compute_rdf_dynamic | Jul 13 2017 | |||
fc6c10c9a98a | sjplimp/GitHub | Merge pull request #571 from hasanmetin/reaxc-omp-credits-update | Jul 13 2017 | |||
a3a0c9b144c5 | sjplimp/GitHub | Merge pull request #570 from akohlmey/collected-small-changes | Jul 13 2017 | |||
e58bcd8b4aa4 | sjplimp/GitHub | Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround | Jul 13 2017 | |||
ef2f4980e9dd | sjplimp/GitHub | Merge pull request #566 from akohlmey/compute_rdf_dynamic | Jul 13 2017 | |||
d3a45f6d5057 | sjplimp/GitHub | Merge pull request #560 from aershadinia/master | Jul 13 2017 | |||
d0cc1dfbb80c | Steve Plimpton | changes to SNAP virial from Aidan | Jul 13 2017 | |||
de8d417aeccd | Axel Kohlmeyer | fix off-by-one memory allocation bug | Jul 13 2017 | |||
0af9203fdc99 | Axel Kohlmeyer | remove useless and incorrect neighbor list request in fix qeq/comb/omp | Jul 13 2017 | |||
c24fca61f37a | Axel Kohlmeyer | fix possible uninitialized data access with pppm and pppm/disp | Jul 13 2017 | |||
01e848387ac8 | Axel Kohlmeyer | avoid accessing uninitialized data when exiting LAMMPS early | Jul 13 2017 | |||
734729b0a4d5 | Axel Kohlmeyer | avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address… | Jul 12 2017 | |||
a419c7c57c52 | Axel Kohlmeyer | update src/.gitignore for fix wall*/ees sources | Jul 12 2017 | |||
69d97fa60cf0 | Axel Kohlmeyer | fix enforce2d has to be defined after fixes with enforce2d_flag set | Jul 12 2017 | |||
a9ff593763c7 | Axel Kohlmeyer | avoid segfault when calling enforce2d before langevin data has been initialized | Jul 12 2017 | |||
f7f4a24930ba | Axel Kohlmeyer | whitspace cleanup | Jul 11 2017 | |||
338fc2897073 | Axel Kohlmeyer | combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp | Jul 11 2017 | |||
5a1e020bf01c | H. Metin Aktulga | updated the credits and citations for pair style reaxc/omp and qeq/reax/omp | Jul 11 2017 | |||
b5e9e90bb66d | Axel Kohlmeyer | white space cleanup | Jul 10 2017 | |||
92395e9bb412 | Axel Kohlmeyer | disallow MC moves with fix rigid and fix shake active. update examples and add… | Jul 10 2017 | |||
71ddcaf0b607 | Axel Kohlmeyer | whitespace cleanup | Jul 7 2017 | |||
fe888e462219 | Axel Kohlmeyer | add support for recomputing normalization factors and finite size correction… | Jul 7 2017 | |||
433937994877 | Steve Plimpton | patch 6Jul17 | Jul 6 2017 | |||
042397120500 | Axel Kohlmeyer | whitespace cleanup | Jul 6 2017 | |||
4ee7c6f5caa8 | Axel Kohlmeyer | remove code without effect | Jul 6 2017 | |||
7f63c09667ff | Axel Kohlmeyer | correct comment for Fix::ev_setup() | Jul 6 2017 | |||
a5234d7aeaf5 | Axel Kohlmeyer | fix bug reported by richard berger via https://ci.lammps. | Jul 6 2017 | |||
e493b6a648b2 | Markus Hoehnerbach | Fix sigcut class variable actually used | Jul 5 2017 | |||
4de9cec1b63b | Axel Kohlmeyer | make old_velocities allocation safer while retaining the test for nlocal | Jul 5 2017 | |||
8c3f6947ad48 | Axel Kohlmeyer | remove unused variables to silence compiler warnings | Jul 5 2017 | |||
894e0c3cf506 | Axel Kohlmeyer | simplify parsing of optional arguments | Jul 5 2017 | |||
09ad29342555 | Axel Kohlmeyer | remove dead code | Jul 5 2017 | |||
e625e7917190 | Axel Kohlmeyer | safer handling of processors w/o local atoms | Jul 5 2017 | |||
f1088a5003dd | Axel Kohlmeyer | changes requested by @sjplimp | Jul 5 2017 | |||
6eddc1a2ee77 | Axel Kohlmeyer | coding style and whitespace cleanup to match LAMMPS style | Jul 5 2017 | |||
1bf1cb150fae | Markus Hoehnerbach | Updated credits | Jul 5 2017 | |||
ea4f16bd79df | Steve Plimpton | additional fix external hooks for calling programs | Jul 5 2017 | |||
9fa4588eb720 | Abdoreza Ershadinia/GitHub | fixed a typo | Jul 5 2017 | |||
8e279d4ec84e | Abdo | Examples moved | Jul 5 2017 | |||
ff761d639a78 | Markus Hoehnerbach | Sync AIREBO USER-OMP implementation. | Jul 5 2017 | |||
d2f7f4843a7c | Markus Hoehnerbach | AIREBO Fix Credits | Jul 5 2017 | |||
7e42af18bc68 | Markus Hoehnerbach | Feature: AIREBO parametrize cutoff switching | Jul 5 2017 | |||
74d63c24fd34 | Markus Hoehnerbach | Fix AIREBO missing derivative in bondorderLJ | Jul 5 2017 | |||
769870cfc957 | Markus Hoehnerbach | Proper spline coefficient calculation for AIREBO | Jul 5 2017 | |||
d3b8e688c972 | Abdo | Files Added to MISC | Jul 5 2017 | |||
67d474df2a5d | Abdo | deleteing USER-EES | Jul 5 2017 | |||
f670dba3d019 | Steve Plimpton | 3rd variant of Fortran wrapper for DFTB+ calling LAMMPS | Jul 3 2017 | |||
6fc0a94e8783 | sjplimp/GitHub | Merge pull request #524 from martok/package-meamc | Jul 3 2017 |
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