Commits · 0c2f7c74be34c4702ea4f9157e0ef04f3e03cdec · 郑智淋 / lammps · GitLab

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Jun 29, 2017
- added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special). · 0c2f7c74
  Andrew Jewett authored Jun 28, 2017
  
  0c2f7c74
Jun 24, 2017
- patch 23Jun17 · 1370385c
  Steve Plimpton authored Jun 23, 2017
  
  View commits for tag patch_23Jun2017 patch_23Jun2017
  1370385c
- Merge pull request #548 from lammps/doc-update · 2240c3d7
  sjplimp authored Jun 23, 2017
  2240c3d7
- doc page clarifications for CHARMM energy and dipole pre-factors · 4fcbd58d
  Steve Plimpton authored Jun 23, 2017
  
  4fcbd58d
Jun 23, 2017
- Merge pull request #541 from lammps/charmm · 25a5d12a
  sjplimp authored Jun 23, 2017
  25a5d12a
- reword the kspace_modify fftbench keyword docs to reflect the current state... · feb500b5
  Axel Kohlmeyer authored Jun 22, 2017
  feb500b5
- make neighbor list reset message for minimization more explicit · a714b577
  Axel Kohlmeyer authored Jun 22, 2017
  
  a714b577
- print info messages when changing qqr2e constant in fully CHARMM compatible pair styles · c5430b0a
  Axel Kohlmeyer authored Jun 22, 2017
  
  c5430b0a
Jun 22, 2017
- use CHARMM energy conversion factor with new CHARMM pair styles · 60c3f3d6
  Steve Plimpton authored Jun 22, 2017
  
  60c3f3d6
- Merge pull request #540 from lammps/neighrespa · 7a4a5698
  sjplimp authored Jun 22, 2017
  7a4a5698
- Merge pull request #538 from akohlmey/collected-small-changes · 4fc3f4f7
  sjplimp authored Jun 22, 2017
  4fc3f4f7
- update examples for fix filter/corotate to comply with new CHARMM restrictions · b0ddabbc
  Axel Kohlmeyer authored Jun 22, 2017
  
  b0ddabbc
- document new restrictions to CHARMM compatible dihedral styles · de3157f7
  Axel Kohlmeyer authored Jun 21, 2017
  
  de3157f7
- may check for 1-4 scaling factors in CHARMM dihedral styles only when... · 0c6a7517
  Axel Kohlmeyer authored Jun 21, 2017
  0c6a7517
- enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw · 612b44a8
  Axel Kohlmeyer authored Jun 21, 2017
  
  612b44a8
- enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair · 684b7334
  Axel Kohlmeyer authored Jun 21, 2017
  
  684b7334
- fix issue with rRESPA inner/middle neighbor lists · 1fc2eb1e
  Steve Plimpton authored Jun 21, 2017
  
  1fc2eb1e
- Merge pull request #539 from lammps/neighsize · e69ef56f
  sjplimp authored Jun 21, 2017
  e69ef56f
- insure compute pair/property local will use a copy of granular neigh list · 7dc380b1
  Steve Plimpton authored Jun 21, 2017
  
  7dc380b1
Jun 21, 2017
- whitespace cleanup in docs · 1a77135e
  Axel Kohlmeyer authored Jun 21, 2017
  
  1a77135e
- update fix ti/spring docs to reflect it is part of USER-MISC · f45c7e1f
  Axel Kohlmeyer authored Jun 21, 2017
  
  f45c7e1f
- dead code removal · 0cfe8980
  Axel Kohlmeyer authored Jun 20, 2017
  
  0cfe8980
- correct indexing bug in pair style lj/long/tip4p/long · 2988508c
  Axel Kohlmeyer authored Jun 20, 2017
  
  2988508c
- remove dead code · 15c59615
  Axel Kohlmeyer authored Jun 20, 2017
  
  15c59615
- fix uninitialized variable bug spotted by coverity scan · e13c94ed
  Axel Kohlmeyer authored Jun 20, 2017
  
  e13c94ed
- remove local variables shadowing global ones in BondsOMP() · 812f1a8f
  Axel Kohlmeyer authored Jun 20, 2017
  
  812f1a8f
- make pre-processor defines for using libc's qsort() consistent · 218bc92c
  Axel Kohlmeyer authored Jun 20, 2017
  
  218bc92c
- add C++ format identifiers to .h files · ffa906de
  Axel Kohlmeyer authored Jun 20, 2017
  
  ffa906de
- make certain class member list is initialized to NULL before assigned to a neighbor list · cccf72a2
  Axel Kohlmeyer authored Jun 20, 2017
  
  cccf72a2
- patch 20Jun17 · 87c028ed
  Steve Plimpton authored Jun 20, 2017
  
  View commits for tag patch_20Jun2017 patch_20Jun2017
  87c028ed
Jun 20, 2017
- Merge pull request #537 from lammps/neb · 84b530cc
  sjplimp authored Jun 20, 2017
  84b530cc
- small formatting correction in fix neb docs · 50c91679
  Axel Kohlmeyer authored Jun 20, 2017
  
  50c91679
- minor changes to NEB doc pages and examples · d2610d9e
  Steve Plimpton authored Jun 20, 2017
  
  d2610d9e
- Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts · 326a8a12
  sjplimp authored Jun 20, 2017
  326a8a12
- Merge pull request #533 from lammps/user-intel · b5300724
  sjplimp authored Jun 20, 2017
  b5300724
- Merge pull request #530 from akohlmey/no_static_sort_in_dump · e129f18e
  sjplimp authored Jun 20, 2017
  e129f18e
- cleanup from aidan for fix reax/c/species and its KOKKOS version · 8c54fcd1
  Axel Kohlmeyer authored Jun 19, 2017
  8c54fcd1
- augment fix shardlow check for ordering fixes to be KOKKOS compatible · f5047ac3
  Axel Kohlmeyer authored Jun 19, 2017
  
  f5047ac3
- protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to... · 164cedf3
  Axel Kohlmeyer authored Jun 19, 2017
  164cedf3
- massive whitespace cleanup in USER-INTEL · 3c329d17
  Axel Kohlmeyer authored Jun 19, 2017
  3c329d17

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