lammps/srclammm-devel
lammps/src
lammm-devel
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
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 | |||
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 | |||
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 | |||
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 | |||
60c3f3d64c58 | Steve Plimpton | use CHARMM energy conversion factor with new CHARMM pair styles | Jun 22 2017 | |||
7a4a56985986 | sjplimp/GitHub | Merge pull request #540 from lammps/neighrespa | Jun 22 2017 | |||
4fc3f4f7e563 | sjplimp/GitHub | Merge pull request #538 from akohlmey/collected-small-changes | Jun 22 2017 | |||
b9029ada7785 | Axel Kohlmeyer | fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p | Jun 22 2017 | |||
0c6a7517511b | Axel Kohlmeyer | may check for 1-4 scaling factors in CHARMM dihedral styles only when… | Jun 22 2017 | |||
612b44a8951e | Axel Kohlmeyer | enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw | Jun 22 2017 | |||
684b7334a56c | Axel Kohlmeyer | enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair | Jun 22 2017 | |||
1fc2eb1e3e4b | Steve Plimpton | fix issue with rRESPA inner/middle neighbor lists | Jun 21 2017 | |||
7dc380b113d8 | Steve Plimpton | insure compute pair/property local will use a copy of granular neigh list | Jun 21 2017 | |||
0cfe8980d4ca | Axel Kohlmeyer | dead code removal | Jun 21 2017 | |||
2988508cee98 | Axel Kohlmeyer | correct indexing bug in pair style lj/long/tip4p/long | Jun 20 2017 | |||
15c596153aaa | Axel Kohlmeyer | remove dead code | Jun 20 2017 | |||
e13c94ed4f26 | Axel Kohlmeyer | fix uninitialized variable bug spotted by coverity scan | Jun 20 2017 | |||
812f1a8fabd7 | Axel Kohlmeyer | remove local variables shadowing global ones in BondsOMP() | Jun 20 2017 | |||
218bc92c82d5 | Axel Kohlmeyer | make pre-processor defines for using libc's qsort() consistent | Jun 20 2017 | |||
ffa906de6ff6 | Axel Kohlmeyer | add C++ format identifiers to .h files | Jun 20 2017 | |||
cccf72a21d6a | Axel Kohlmeyer | make certain class member list is initialized to NULL before assigned to a… | Jun 20 2017 | |||
87c028ed0237 | Steve Plimpton | patch 20Jun17 | Jun 20 2017 | |||
d2610d9e7c0d | Steve Plimpton | minor changes to NEB doc pages and examples | Jun 20 2017 | |||
326a8a1289ef | sjplimp/GitHub | Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts | Jun 20 2017 | |||
b5300724bb8b | sjplimp/GitHub | Merge pull request #533 from lammps/user-intel | Jun 20 2017 | |||
e129f18e6f19 | sjplimp/GitHub | Merge pull request #530 from akohlmey/no_static_sort_in_dump | Jun 20 2017 | |||
8c54fcd1b6c9 | Axel Kohlmeyer | cleanup from aidan for fix reax/c/species and its KOKKOS version | Jun 19 2017 | |||
f5047ac3c7f9 | Axel Kohlmeyer | augment fix shardlow check for ordering fixes to be KOKKOS compatible | Jun 19 2017 | |||
164cedf3539c | Axel Kohlmeyer | protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to… | Jun 19 2017 | |||
3c329d170791 | Axel Kohlmeyer | massive whitespace cleanup in USER-INTEL | Jun 19 2017 | |||
b687d16177fe | Axel Kohlmeyer | insert C++ file format indicator comments | Jun 19 2017 | |||
8988b692a392 | Emile Maras | modified the documentation, first and last freeend can have different spring… | Jun 19 2017 | |||
c97415aefab7 | Emile Maras | corrected the initial free end | Jun 19 2017 | |||
9b8de3ba2960 | Axel Kohlmeyer | remove ifdefs for selecting between plain and hybrid merge sort. use hybrid… | Jun 17 2017 | |||
9b9f6d6fe2f4 | Steve Plimpton | USER-INTEL upgrade from M Brown | Jun 17 2017 | |||
c1b0b1b3f9d7 | Axel Kohlmeyer | restore old qsort() based code and add preprocessor directives to switch | Jun 17 2017 | |||
2a6f026853e6 | Axel Kohlmeyer | mergesort performance improvements | Jun 16 2017 | |||
8728a8ddae67 | Axel Kohlmeyer | restore heuristics for checking against integrators that broke after PR #499… | Jun 15 2017 | |||
9aa450b83240 | sjplimp/GitHub | Merge pull request #528 from akohlmey/no_static_in_ring_comm | Jun 15 2017 | |||
0588c382f0a6 | sjplimp/GitHub | Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker | Jun 15 2017 | |||
d3c90f3c14dd | sjplimp/GitHub | Merge pull request #510 from akohlmey/collected-small-changes | Jun 15 2017 | |||
b62d526cc98d | Axel Kohlmeyer | Revert "avoid undesired negative forces for high particle velocities in… | Jun 15 2017 | |||
1a29048940e9 | sjplimp/GitHub | Merge pull request #531 from ohenrich/user-cgdna | Jun 15 2017 | |||
0a6b3f87901c | sjplimp/GitHub | Merge pull request #527 from dstelter92/master | Jun 15 2017 | |||
7227bc415d00 | sjplimp/GitHub | Merge pull request #526 from andeplane/vashishta_gpu | Jun 15 2017 | |||
a4bc233d8631 | sjplimp/GitHub | Merge pull request #525 from akohlmey/user-tally-refactor | Jun 15 2017 | |||
5c5b4ffadba9 | sjplimp/GitHub | Merge pull request #522 from akohlmey/tip4p-cleanup-refactor | Jun 15 2017 | |||
30177c4eaeb0 | sjplimp/GitHub | Merge pull request #521 from pastewka/17_dump_nc | Jun 15 2017 | |||
576b7f1d97b7 | sjplimp/GitHub | Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump | Jun 15 2017 | |||
86369fec6bab | sjplimp/GitHub | Merge pull request #517 from akohlmey/select-rigid-reinit-option | Jun 15 2017 | |||
79341ac5d162 | sjplimp/GitHub | Merge pull request #516 from akohlmey/check-rigid-overlap | Jun 15 2017 | |||
66945294a9a7 | sjplimp/GitHub | Merge pull request #515 from stanmoore1/remove_fences | Jun 15 2017 | |||
9a7207e34cb4 | sjplimp/GitHub | Merge pull request #511 from akohlmey/add-compute-cnp | Jun 15 2017 | |||
d41c617d1de0 | sjplimp/GitHub | Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp | Jun 15 2017 | |||
1ec9e588fff2 | sjplimp/GitHub | Merge pull request #504 from andeplane/hexorder_fix | Jun 15 2017 | |||
3c7417fb598d | sjplimp/GitHub | Merge pull request #497 from lammps/add-user-reaxc-omp | Jun 15 2017 | |||
34cfc7bd514b | sjplimp/GitHub | Merge pull request #490 from EmileMaras/NEB-Change | Jun 15 2017 | |||
77ca68a2b4da | Oliver Henrich | Changed affiliation | Jun 15 2017 | |||
06fe703eedcb | Axel Kohlmeyer | add missing mergesort header | Jun 15 2017 | |||
8500a197ae13 | Axel Kohlmeyer | whitespace cleanup | Jun 15 2017 | |||
1f17e8ebbbaf | Axel Kohlmeyer | remove need for static class member variables in Dump and Irregular | Jun 15 2017 | |||
fcc387f23201 | Axel Kohlmeyer | change ring communication API to no longer require a static variable pointing… | Jun 14 2017 | |||
0ad66ecb89dc | dstelter92 | Added compute_scalar to fix_grem for easier output managment, updated example… | Jun 14 2017 | |||
eeff0b863323 | Anders Hafreager | Added vashishta GPU package for NVidia | Jun 14 2017 | |||
32b967ed9c28 | Axel Kohlmeyer | add rigid body overlap warnings to change_box and delete_atoms | Jun 13 2017 | |||
11751521e788 | Axel Kohlmeyer | remove dead code | Jun 13 2017 | |||
b01143102ddc | Axel Kohlmeyer | refactoring of USER-TALLY computes to handle sparse and hybrid systems | Jun 13 2017 | |||
e530ba46f410 | Axel Kohlmeyer | cleanup and bugfix for compute heat/flux/tally | Jun 13 2017 | |||
420db4459656 | Axel Kohlmeyer | print incompatible pair style warnings in USER-TALLY only on MPI rank 0 | Jun 13 2017 | |||
cfeb9b5ba544 | Axel Kohlmeyer | Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… | Jun 12 2017 | |||
0c805d0b70ed | Axel Kohlmeyer | correctly skip over point particles and point dipoles when counting extendend… | Jun 12 2017 | |||
6b289b07942d | Axel Kohlmeyer | change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0… | Jun 12 2017 | |||
daa77176add6 | Axel Kohlmeyer | add restart support to fix deform. only "initial" data is restored and some… | Jun 10 2017 |
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