lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
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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 | |||
1370385c8c9f | Steve Plimpton | patch 23Jun17 | Jun 24 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 | |||
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 | |||
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 | |||
8f18c284d312 | Axel Kohlmeyer | add crude check to print warning when using compute cnp/atom on multi-type… | Jun 10 2017 | |||
06915162b069 | Axel Kohlmeyer | whitespace cleanup | Jun 10 2017 | |||
a849f35dcdd3 | Axel Kohlmeyer | adjust compute cnp/atom to match the documentation. need to skip atoms not in… | Jun 10 2017 | |||
4c69bbcf5c29 | Axel Kohlmeyer | apply rigid body check to displace_atoms command | Jun 10 2017 | |||
dd44189d1ff3 | Axel Kohlmeyer | fix bug in compute orientorder/atom argument parsing | Jun 10 2017 | |||
2f6bbcfbbcba | Axel Kohlmeyer | output detailed multi-thread performance data only with "timer full" | Jun 9 2017 | |||
2686b7f830f8 | Axel Kohlmeyer | simplify compatibility check for fix reax/c/bonds with pair styles | Jun 9 2017 | |||
d3a863e7af1c | Axel Kohlmeyer | when identifying molecules/clusters fall back to unfiltered coordinates for… | Jun 9 2017 | |||
64e8000720ec | Axel Kohlmeyer | expand error message requiring a reax/c derived pair style | Jun 9 2017 | |||
c160d0cd5eec | Axel Kohlmeyer | fix reax/c/species/omp doesn't is not needed anymore | Jun 9 2017 | |||
9222278fb5fa | Axel Kohlmeyer | match reax/c pair style variants against prefix and not full name | Jun 9 2017 | |||
bdf03757e686 | Lars Pastewka | MAINT: Simplified GPL headers. | Jun 8 2017 | |||
10d2e7c380cf | Lars Pastewka | MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output. | Jun 8 2017 | |||
bd83c7c7f944 | Lars Pastewka | MAINT: Updated contact data and fixed typos. | Jun 8 2017 | |||
d51cee1b821e | Lars Pastewka | MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… | Jun 8 2017 | |||
be476c9e1db2 | Lars Pastewka | MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… | Jun 8 2017 | |||
afd4f5b0a66c | Axel Kohlmeyer | Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… | Jun 7 2017 | |||
31a734b03d62 | Axel Kohlmeyer | sbmask function should be flagged as const indicating no side effects | Jun 7 2017 | |||
2e728972e21e | Axel Kohlmeyer | make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and… | Jun 7 2017 | |||
36c8b26fef94 | Lars Pastewka | BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO | Jun 7 2017 | |||
99ef36f44050 | Lars Pastewka | MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames… | Jun 7 2017 | |||
a2edef7c9c3e | Axel Kohlmeyer | local variable fp in pair style eam/cd was shadowing class member. renamed… | Jun 7 2017 | |||
1f9504c54622 | Axel Kohlmeyer | some more bookkeeping updates triggered by the lj/sf style removal | Jun 6 2017 | |||
04ebd81ac5d0 | Axel Kohlmeyer | minor whitespace cleanup | Jun 6 2017 | |||
5cb56796a22f | Axel Kohlmeyer | alias pair style lj/sf to lj/smooth/linear and remove/update related files | Jun 6 2017 |
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