lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
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d1a0c040c9f8 | Axel Kohlmeyer | add initializers for nmatch/nwant variables in molecule file parser | Aug 21 2017 | |||
aa1ce09b1264 | Axel Kohlmeyer | more cleanup, checks and generalization of QEQ parameter file parsing | Aug 19 2017 | |||
44ccdb86df24 | Axel Kohlmeyer | add checks when reading QEQ parameter file to avoid segfaults and memory… | Aug 19 2017 | |||
2e6a928aa315 | Axel Kohlmeyer | ignore file recently added to USER-INTEL | Aug 19 2017 | |||
7ddcb6812b44 | Steve Plimpton | patch 17Aug17 | Aug 18 2017 | |||
76cd61350d4c | Steve Plimpton/GitHub | Merge pull request #613 from akohlmey/collected-small-changes | Aug 17 2017 | |||
fa3c0c61d6a8 | Steve Plimpton/GitHub | Merge pull request #618 from lammps/intel | Aug 17 2017 | |||
c46d5ff422c2 | Steve Plimpton/GitHub | Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10 | Aug 17 2017 | |||
00aafef1a851 | Steve Plimpton/GitHub | Merge pull request #597 from ndtrung81/three-body-short-nlist | Aug 17 2017 | |||
1d4d2155a23b | Steve Plimpton | USER-INTEL add-ons from Mike | Aug 16 2017 | |||
81e7d4a94259 | Axel Kohlmeyer | fix incorrect preprocessor define for windows | Aug 12 2017 | |||
0b3f1b8a156d | Steve Plimpton | patch 11Aug17 | Aug 11 2017 | |||
27553283c30e | Axel Kohlmeyer | fix bug with pair_modify <style> compute not triggering the correct global… | Aug 11 2017 | |||
df56b2d6a43a | Axel Kohlmeyer | trigger relink after package library build through updating the time stamp on… | Aug 11 2017 | |||
52bec0f380dd | Steve Plimpton | patch 10Aug17 | Aug 11 2017 | |||
c8741f3a01a2 | Axel Kohlmeyer | remove special_bonds extra keyword and refer to read_data and create_box instead | Aug 10 2017 | |||
2a7d2dee3652 | Axel Kohlmeyer | add more strict checking of data when parsing molecule files to detect format… | Aug 10 2017 | |||
da01be7c1857 | Giacomo Fiorin | More robust change from initial to target restraint centers in Colvars | Aug 10 2017 | |||
0dc3cbaa8acc | Axel Kohlmeyer | Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for… | Aug 10 2017 | |||
ce62c41252f6 | Axel Kohlmeyer | when recomputing special bonds, make certain we do not shrink atom->maxspecial… | Aug 10 2017 | |||
4e97b5750873 | Axel Kohlmeyer | remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased… | Aug 10 2017 | |||
77a628e4effe | Axel Kohlmeyer | make the deprecation warning nicer looking | Aug 10 2017 | |||
210a77c5a0ea | Axel Kohlmeyer | add a deprecation warning to pair style meam and make the reax one consistent… | Aug 9 2017 | |||
3e9b41c6b74d | Trung Nguyen | Added references to GPU package citations | Aug 9 2017 | |||
be25a7d9a424 | Axel Kohlmeyer | updated comment for fix neb by steve | Aug 9 2017 | |||
95ece8a6c01c | Axel Kohlmeyer | consistently use $(PYTHON) in the master makefile (which defaults to "python") | Aug 8 2017 | |||
b7b62f6893c2 | Axel Kohlmeyer | do not pollute global namespace by including mscg header in fix header | Aug 8 2017 | |||
163ed276181a | Axel Kohlmeyer | update .gitignore | Aug 4 2017 | |||
841a92c7fada | Axel Kohlmeyer | remove unused variable | Jul 28 2017 | |||
e3973796bacc | Axel Kohlmeyer | fix bug in power operator in LAMMPS variable expressions | Jul 27 2017 | |||
72419b631313 | Axel Kohlmeyer | Merge remote-tracking branch 'github/kim-doc' into install-and-docs-reviewed | Jul 27 2017 | |||
da7a5f55d3e4 | Axel Kohlmeyer | Merge branch 'kim-install' into install-and-docs-reviewed | Jul 27 2017 | |||
934cbbbecaff | Steve Plimpton | restore lost KIM doc section in Section packages | Jul 27 2017 | |||
51a06334ad84 | Axel Kohlmeyer | avoid invalid calls to memcpy(): when ndot == 0, pointers may be NULL | Jul 26 2017 | |||
aa5ea95a0f34 | Axel Kohlmeyer | avoid integer overflow and remove unused function argument causing it | Jul 26 2017 | |||
60c67b07dc37 | Axel Kohlmeyer | import updated fix msst file with some additional cleanup and simplification | Jul 26 2017 | |||
a59b7e4d5647 | Steve Plimpton | patch 24Jul17 | Jul 24 2017 | |||
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 | |||
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 | |||
a92d79253734 | Axel Kohlmeyer | update manual links that got broken when removing and renumbering a section | 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 | |||
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 |
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