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Commit | Author | Details | Committed | ||||
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c3c9f357fdfa | Stan Moore | Fix concurrent modification issue in comm_kokkos | Jul 25 2017 | ||||
76fb4e08152f | Stan Moore | Merge branch 'master' into kk_changes | Jul 25 2017 | ||||
d3fa882280a9 | Stan Moore | Fix execution space issues in Kokkos EAM pairstyles | Jul 25 2017 | ||||
557e5b964ad8 | Stan Moore | Fixing Kokkos execution space issue with regions | Jul 25 2017 | ||||
633ca33f2f91 | Stan Moore | Fix issue in Kokkos neighborlist | Jul 25 2017 | ||||
a59b7e4d5647 | Steve Plimpton | patch 24Jul17 | Jul 24 2017 | ||||
2eaea2d274e5 | sjplimp/GitHub | Merge pull request #594 from junghans/license | Jul 24 2017 | ||||
1ddace4dba51 | sjplimp/GitHub | Merge pull request #595 from libAtoms/idces2quip | Jul 24 2017 | ||||
af3d0ca381dd | sjplimp/GitHub | Merge pull request #593 from akohlmey/collected-bug-fixes-and-small-updates | 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 | ||||
1afab981b022 | Max Veit | Clarified some points in in.molecular example | Jul 22 2017 | ||||
1af937e99d71 | Axel Kohlmeyer/GitHub | Update in.molecular | Jul 22 2017 | ||||
4e0a249e2779 | Max Veit | Add a (contrived) molecular example for USER-QUIP | Jul 22 2017 | ||||
edc756a65f76 | Christoph Junghans | LICENSE: update address of Free Software Foundation | 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 | ||||
b1b399d5c3dd | Axel Kohlmeyer | update readme for examples | 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 | ||||
5c13b087e4a1 | sjplimp/GitHub | Merge pull request #592 from akohlmey/reaxc-bugfix | 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 | ||||
e53583d9c652 | sjplimp/GitHub | Merge pull request #590 from lammps/fortran-dftb | Jul 20 2017 | ||||
551001f172a3 | Axel Kohlmeyer | revert change, that is part of the kim-install branch and changeset | Jul 20 2017 | ||||
5dbe2df85455 | Axel Kohlmeyer | revert change that accidentally undoes part of PRs #583 and #588 | Jul 20 2017 | ||||
3f83396837ea | sjplimp/GitHub | Merge pull request #588 from akohlmey/colvars-quickfix | Jul 20 2017 | ||||
59db5f6a1782 | Steve Plimpton | update of Fortran-DFTB interface to be compatible with fix msst | Jul 20 2017 | ||||
1b704bab18ba | Axel Kohlmeyer | Merge branch 'colvars-safer-makefiles' of https://github. | Jul 20 2017 | ||||
c98f6140e755 | Giacomo Fiorin | Change order of targets in Makefiles for Colvars | Jul 20 2017 | ||||
5031f5b8079c | Giacomo Fiorin | Comment out use by Colvars of Makefile.lammps from other packages | Jul 20 2017 | ||||
9d0d90c03860 | Axel Kohlmeyer | README clarification from giacomo | Jul 20 2017 | ||||
66154e8a8b31 | Axel Kohlmeyer | avoid makefile failure, if LAMMPS has not been configured yet | Jul 20 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 | ||||
bdd2f3a6b2c7 | Axel Kohlmeyer | remove references to Make.py and USER-CUDA | 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 | ||||
ef9fb944c727 | Giacomo Fiorin | Detect number of processors for make | Jul 20 2017 | ||||
187a80be7738 | Giacomo Fiorin | Add forgotten decode() in Install.py | 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 | ||||
fcf9607a6666 | Max Veit | Update USER_QUIP docs to clarify use of "special_bonds" | 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 | ||||
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 | ||||
d9186c8fde6d | Axel Kohlmeyer | Revert "use neighbor list exclusions instead of a zero cutoff" | 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 | ||||
cc9b3864bff6 | sjplimp/GitHub | Merge pull request #577 from v0i0/airebo-kim-difference | Jul 15 2017 | ||||
bbb4d63db980 | Axel Kohlmeyer | use neighbor list exclusions instead of a zero cutoff | Jul 14 2017 | ||||
1c92eecea7fc | Axel Kohlmeyer | move updated gauss_flow example to the correct folder | Jul 14 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 | ||||
14f1d646ad76 | Axel Kohlmeyer | provide working examples for all four peridynamics models and reference outputs | Jul 14 2017 | ||||
3b1134c1649a | Axel Kohlmeyer | correct formatting error in peridynamics pair style docs | Jul 14 2017 | ||||
4d4c03a1e4f5 | Axel Kohlmeyer | restore gaussian flow example that was lost. tweak input to make it usable for… | 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 | ||||
9988030409f9 | sjplimp/GitHub | Merge pull request #563 from akohlmey/airebo-example | 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 | ||||
983eb0e80dab | sjplimp/GitHub | Merge pull request #572 from junghans/data2xmovie | 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 | ||||
b64849d5748e | sjplimp/GitHub | Merge pull request #569 from ellio167/kim-install-py | 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 |
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