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History Graph
Commit | Author | Details | Committed | ||||
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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 | ||||
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 | ||||
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 | ||||
ddc96213255a | Axel Kohlmeyer | remove absolutely last reference to xmovie | Jul 12 2017 | ||||
f717a70638f9 | Christoph Junghans | tools/Makefile: remove remains of data2xmovie | 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 | ||||
c8939d8df6da | Axel Kohlmeyer | clarify explanation of body style molecule in rigid fixes | Jul 11 2017 | ||||
e30c5fc9560c | Ryan S. Elliott | Fixed shebang and renamed to lib/kim/Install.py | Jul 11 2017 | ||||
c29e8fba9bd0 | Ryan S. Elliott | Updated lib/kim/README file to go along with new install.py | Jul 11 2017 | ||||
8d592f4b9e43 | Ryan S. Elliott | Finalized code for lib/kim/install.py | Jul 10 2017 | ||||
c9a0d38a3eff | Axel Kohlmeyer | mention restriction for use with fix shake or fix rigid in fix gcmc docs | Jul 10 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 | ||||
b0be8b24eac9 | Ryan S. Elliott | Further work on lib/kim/install.py | Jul 6 2017 | ||||
16fc2d6fe179 | Ryan S. Elliott | Add install.py and update config for kim lib | Jul 6 2017 | ||||
7193fffe0d1c | Axel Kohlmeyer | make example input / output conform with LAMMPS conventions (no dump files, no… | Jul 6 2017 | ||||
433937994877 | Steve Plimpton | patch 6Jul17 | Jul 6 2017 | ||||
23925b3a57fc | Axel Kohlmeyer | update fix wall/ees and wall/region/ees file to conform more to common… | Jul 6 2017 | ||||
423e3b6389dc | Axel Kohlmeyer | integrate fix wall/ees and wall/region/ees into doc system | Jul 6 2017 |
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