lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
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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 | |||
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 | |||
5c0c8bb4cdbc | sjplimp/GitHub | Merge pull request #558 from lammps/intel | Jul 3 2017 | |||
9eeb97b039f7 | sjplimp/GitHub | Merge pull request #544 from akohlmey/tip4p-triclinic | Jul 3 2017 | |||
2d1941ed9b16 | Axel Kohlmeyer | make USER-INTEL compilable again with gcc and without OpenMP active | Jul 3 2017 | |||
e634c5a2dec8 | Steve Plimpton | memory allocation bugfix for USER-INTEL pppm from M Brown | Jul 3 2017 | |||
22f3db472321 | Axel Kohlmeyer | remove some dead code and prune argument lists accordingly | Jul 2 2017 | |||
a1574fc03d87 | Axel Kohlmeyer | remove unused variables | Jul 1 2017 | |||
d68fb1cbb82d | Axel Kohlmeyer | avoid repeated computation of deltaik and deltajk, calls to pow() | Jul 1 2017 | |||
060e32973ef9 | Axel Kohlmeyer | another speedup by folding dsij() into meam_force() | Jul 1 2017 | |||
a4a15f24bdc1 | Axel Kohlmeyer | fold screen() function into getscreen() and avoid some repeated operations | Jul 1 2017 | |||
883b7aaa0efc | sjplimp/GitHub | Merge pull request #557 from lammps/create-bonds | Jun 30 2017 | |||
b79044d4f60f | sjplimp/GitHub | Merge pull request #554 from jewettaij/master | Jun 30 2017 | |||
711afe5062ff | Steve Plimpton | add single options to create_bonds command | Jun 30 2017 | |||
3bf2c602765f | sjplimp/GitHub | Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump | Jun 30 2017 | |||
d5119b2d753a | sjplimp/GitHub | Merge pull request #550 from stanmoore1/kokkos_leakfix | Jun 30 2017 | |||
b2b621a2e18b | sjplimp/GitHub | Merge pull request #547 from akohlmey/collected-bugfixes | Jun 30 2017 | |||
9dad95d10140 | Axel Kohlmeyer | performance improvement through moving inlinable functions to header file | Jun 30 2017 | |||
55487047006f | Sebastian Hütter | Move stateless functions to separate module, improve style | Jun 30 2017 | |||
e0939ac79577 | Sebastian Hütter | Re-Run clang-format | Jun 30 2017 | |||
d5921e9fb9e8 | Axel Kohlmeyer | consolidate and update error message and read_data documentation for the… | Jun 29 2017 | |||
aa3f4b76905b | Axel Kohlmeyer | change the handling of reading "extra XXX per atom", so that the final choice… | Jun 29 2017 | |||
38075455b674 | Andrew Jewett | new keywords for read_data: extra/X/per/atoms + changes to docs | Jun 29 2017 | |||
fa3063546542 | Andrew Jewett | Revert "added feature to write_data.cpp to support "extra bonds" (angles… | Jun 29 2017 | |||
0c2f7c74be34 | Andrew Jewett | added feature to write_data.cpp to support "extra bonds" (angles,dihedrals… | Jun 28 2017 | |||
91bce7ccf95e | Stefan Paquay | Replaced std::fabs with fabs. | Jun 28 2017 | |||
d0470799ac8b | Axel Kohlmeyer | consistently check for all per-atom-type masses being set only when per-atom… | Jun 28 2017 | |||
076990c28a67 | Stefan Paquay | Updated Gaussian bump so that it has a better taper function. | Jun 27 2017 | |||
9fec8a0470bd | Stan Moore | Remove clean_copy function from pair_vashishta_kokkos | Jun 26 2017 | |||
b8897765572e | Stan Moore | Fixing memory leak in Kokkos neighborlist | Jun 26 2017 | |||
8fca667e4b7f | Sebastian Hütter | Change indexing of remaining variables and locals | Jun 26 2017 | |||
ea4d11fc5eff | Stan Moore | Merge branch 'master' into USER-DPD_kokkos_testing | Jun 26 2017 | |||
f7077d96726e | Axel Kohlmeyer | Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected… | Jun 26 2017 | |||
f89a7266bfef | Axel Kohlmeyer | make USER-INTEL compilable again with gcc and without OpenMP active | Jun 26 2017 | |||
1370385c8c9f | Steve Plimpton | patch 23Jun17 | Jun 24 2017 | |||
c2c6dc14588a | Axel Kohlmeyer | remove spurious comment line | Jun 23 2017 | |||
18983c307e96 | Axel Kohlmeyer | fix qeq/reax/omp bugfix from metin | Jun 23 2017 | |||
05fbf9345518 | Axel Kohlmeyer | skip deleting internal data before setup has been run | Jun 23 2017 | |||
73b948dcfc97 | Axel Kohlmeyer | pppm must be fully reinitialized after switching to triclinic box to avoid… | Jun 23 2017 | |||
a714b5774132 | Axel Kohlmeyer | make neighbor list reset message for minimization more explicit | Jun 23 2017 | |||
c5430b0a2607 | Axel Kohlmeyer | print info messages when changing qqr2e constant in fully CHARMM compatible… | Jun 23 2017 | |||
f8364342c238 | Axel Kohlmeyer | port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp | Jun 23 2017 | |||
488d1b7a79fc | Axel Kohlmeyer | correct find_M() function in pppm/tip4p to properly account for ghost atoms not… | Jun 22 2017 |
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