Commits · d58dd4f159896f5f51be536daa8ca694c59949bd · multiscale / lammps

Nov 22, 2016
- bugfix when parsing mpirun · d58dd4f1
  dstelter92 authored 8 years ago
  
  d58dd4f1
- added readme for grem examples · ae70f109
  dstelter92 authored 8 years ago
  
  ae70f109
Nov 21, 2016
- modified temper_grem name to fit conventions, re-ran example to match · dab232c5
  dstelter92 authored 8 years ago
  
  dab232c5
Nov 17, 2016
- revised temper_grem example, better file management · 2a026c9a
  dstelter92 authored 8 years ago
  
  2a026c9a
- modified temper_grem example with more exchanges · 4a3091f8
  dstelter92 authored 8 years ago
  
  4a3091f8
- Re-run example with debug off · 5ac2d953
  dstelter92 authored 8 years ago
  
  5ac2d953
- turned off dev mode by default in temper_grem · 19ac9d29
  dstelter92 authored 8 years ago
  
  19ac9d29
- shorter example · 9f313aac
  dstelter92 authored 8 years ago
  
  9f313aac
- file cleanup · 0102c5da
  dstelter92 authored 8 years ago
  
  0102c5da
- added internal tempering in grem with example · 07e46b79
  dstelter92 authored 8 years ago
  
  07e46b79
Nov 16, 2016
- provide fix grem example input for nvt and npt · 2e7fd513
  Axel Kohlmeyer authored 8 years ago
  
  2e7fd513
- simplify multi-replica run by passing per-replica parameters as variables on the command line · 683f514f
  Axel Kohlmeyer authored 8 years ago
  
  683f514f
Nov 14, 2016
- fix_modify is not longer needed · 1c68e42e
  Axel Kohlmeyer authored 8 years ago
  
  1c68e42e
- add multi-replica example for gREM · 5f94b318
  Axel Kohlmeyer authored 8 years ago
  
  5f94b318
- retrieve target temperature and pressure from fix npt. add sanity checks. · 14c7cf41
  Axel Kohlmeyer authored 8 years ago
  
  14c7cf41
- add example for gREM · 26870f22
  Axel Kohlmeyer authored 8 years ago
  
  26870f22
Nov 11, 2016
- add adatom and vacancy examples for AGNI pair style · b9770766
  Axel Kohlmeyer authored 8 years ago
  
  b9770766
- add example demonstrating the use of fix addtorque · 8e0fd886
  Axel Kohlmeyer authored 8 years ago
  
  8e0fd886
Nov 09, 2016
- Stan bug fixes for fix reaxc/bonds/kk · 9806da69
  Steve Plimpton authored 8 years ago
  
  9806da69
- integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU) · 71ee2eca
  Axel Kohlmeyer authored 8 years ago
  
  This includes docs, added testing and inclusion of USER-OMP support.
  71ee2eca
Nov 08, 2016
- added input using born/coul/dsf/cs to examples/coreshell · 9de1a2a0
  arielzn authored 8 years ago
  
  9de1a2a0
Nov 04, 2016
- added examples/threebody, fix reaxc/speceies/kk · f48b71f4
  Steve Plimpton authored 8 years ago
  
  f48b71f4
Oct 27, 2016
- new library functions · d9891abd
  Steve Plimpton authored 8 years ago
  
  d9891abd
Oct 18, 2016
- new fix halt command, other sundry small bug fixes · 2106dce2
  Steve Plimpton authored 8 years ago
  
  2106dce2
Oct 11, 2016
- added LAST option to dump_modify thresh, more restart info printed out to screen · 04f5eadc
  Steve Plimpton authored 8 years ago
  
  04f5eadc
Oct 07, 2016
- USER-DPD: update the USER/dpd examples and their reference outputs · 9789f047
  Tim Mattox authored 8 years ago
  
  9789f047
- USER-DPD: Added support to use VV integrator with USER-DPD if desired. · e27ed6c9
  Tim Mattox authored 8 years ago
  
  Includes documentation and examples. NOTE: VV requires very small timesteps under isoenergetic conditions. Consider using fix_shardlow instead, since this VV support is primarily for comparison purposes.
  e27ed6c9
Oct 06, 2016
- new fix wall/gran/region command, REBO bug fix, new example log files · b3d2fb91
  Steve Plimpton authored 8 years ago
  
  b3d2fb91
- clean up doc src · 493873fb
  Steve Plimpton authored 8 years ago
  
  493873fb
- removed dump_modify command · fd16118c
  A Bartok-Partay authored 8 years ago
  
  fd16118c
Oct 05, 2016
- adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh · 02bfa898
  Steve Plimpton authored 8 years ago
  
  02bfa898
- changes to imbalance weight factors · c46be7db
  Steve Plimpton authored 8 years ago
  
  c46be7db
Sep 30, 2016
- change purge target in Makefile, also fixed one issue with Make.py · b9d0f96a
  Steve Plimpton authored 8 years ago
  
  b9d0f96a
- include charmm22 and charmm36 cmap files and include date added signature · 4337f2c2
  Axel Kohlmeyer authored 8 years ago
  
  4337f2c2
Sep 28, 2016
- patch for allowing prd command to work with sorted atoms · 446e7e73
  Steve Plimpton authored 8 years ago
  
  446e7e73
- · 1ec3987b
  sjplimp authored 8 years ago
  
  git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15669 f3b2605a-c512-4ea7-a41b-209d697bcdaa
  1ec3987b
Sep 27, 2016
- enable multi-processor NEB replicas · 35705217
  Steve Plimpton authored 8 years ago
  
  35705217
- sync with SVN · 9a2f7386
  Steve Plimpton authored 8 years ago
  
  9a2f7386
- · 1cfa49f0
  sjplimp authored 8 years ago
  
  git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15664 f3b2605a-c512-4ea7-a41b-209d697bcdaa
  1cfa49f0
- · 3486b7d5
  sjplimp authored 8 years ago
  
  git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15663 f3b2605a-c512-4ea7-a41b-209d697bcdaa
  3486b7d5