Commits · f5f73b0172255de57df1c2b6715d972799a36612 · multiscale / lammps

Jun 20, 2018
- add more thorough checks on parsing reaxff force field and signal when the... · 47482afb
  Axel Kohlmeyer authored 6 years ago
  
  add more thorough checks on parsing reaxff force field and signal when the lgvdw setting is correct.
  47482afb
- Updates to the core-shell gpu pair styles · a9b794b2
  Trung Nguyen authored 6 years ago
  
  a9b794b2
Jun 19, 2018
- Updated the kernels for born/coul/long/cs and coul/long/cs gpu styles · 3ae8fdcc
  Trung Nguyen authored 6 years ago
  
  3ae8fdcc
- correct sign of virial tally in fix smd. issue reported by Dinesh SD on lammps-users · 036647c1
  Axel Kohlmeyer authored 6 years ago
  
  036647c1
Jun 18, 2018
- Fixed bugs and added born/coul/long/cs/gpu and coul/long/cs/gpu, need tests · 6842a527
  Trung Nguyen authored 6 years ago
  
  6842a527
Jun 17, 2018
- Updated GPU/Install.sh · d094bf78
  Trung Nguyen authored 6 years ago
  
  d094bf78
Jun 16, 2018
- resolve newton setting and parallel disparities, improve syntax error catching · 3750e0a4
  jrgissing authored 6 years ago
  
  3750e0a4
- Fixed bugs with lj/expand/coul/long and its gpu version · 265b6c26
  Trung Nguyen authored 6 years ago
  
  265b6c26
Jun 15, 2018
- require that box is defined before molecule command is issued · acd20512
  Axel Kohlmeyer authored 6 years ago
  
  acd20512
- change warning and move it do init() as discussed in PR #943 · 7c9afc1b
  Axel Kohlmeyer authored 6 years ago
  
  7c9afc1b
- Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang · f68c6ddd
  Sebastian Hütter authored 6 years ago
  
  f68c6ddd
Jun 14, 2018
- Add support for inline format strings to immediate variable substitution · c5b51df0
  Sebastian Hütter authored 6 years ago
  
  c5b51df0
- C include · 479cc942
  Julien Devemy authored 6 years ago
  
  479cc942
- Bugfix for pair_nm and tail correction · 673202d0
  Julien Devemy authored 6 years ago
  
  673202d0
- Variable style 'string' substitutes variables in definition · 3e79296d
  Sebastian Hütter authored 6 years ago
  
  3e79296d
Jun 09, 2018
- Switched to standard C++ header files for pair lj/expand/coul/long in USER-MISC · 3c781afa
  Trung Nguyen authored 6 years ago
  
  3c781afa
Jun 08, 2018
- Made statement in if have equal whitespace on either side. · a2dd21dc
  Stefan Paquay authored 6 years ago
  
  a2dd21dc
- Improved the warning message of fix_manifoldforce about incompatible min_style. · e78ed7d0
  Stefan Paquay authored 6 years ago
  
  e78ed7d0
- Kokkos doesn't yet support map_style hash, so use may_style array by default if Kokkos is enabled · 142de878
  Stan Moore authored 6 years ago
  
  142de878
Jun 04, 2018
- Reverted fix nve/manifold/rattle to upstream. · 5a383aa5
  Stefan Paquay authored 6 years ago
  
  5a383aa5
Jun 02, 2018
- Switched to standard C++ header files for consistency with other source files · a4a3133b
  ndtrung authored 6 years ago
  
  a4a3133b
Jun 01, 2018
- change error->all to error->warning on pair style restartinfo bug · fa5ecf88
  Axel Kohlmeyer authored 6 years ago
  
  fa5ecf88
- whitespace cleanup · 7ca794be
  Axel Kohlmeyer authored 6 years ago
  
  7ca794be
- document restartinfo bug message, add check to Pair::write_restart as well · cf3095e9
  Axel Kohlmeyer authored 6 years ago
  
  cf3095e9
May 31, 2018
- fix restart bug in pair style quip · 6056c1db
  Axel Kohlmeyer authored 6 years ago
  
  6056c1db
May 30, 2018
- Fix issues in Kokkos topology files · e3e04022
  Stan Moore authored 6 years ago
  
  e3e04022
May 28, 2018

Limit atom energy change in fix dt/reset · b9a8f917

Risto Toijala authored 6 years ago

Allow limiting of the maximum energy change of an atom in
fix dt/reset in addition to the existing distance limit.
Useful especially for high-energy irradiation.

b9a8f917

May 26, 2018
- also include consistent type checks · 95e259fe
  jrgissing authored 6 years ago
  
  95e259fe
- molecule templates sanity checks · 69a9f1bf
  jrgissing authored 6 years ago
  
  69a9f1bf
- fix/adapt wildcard bondtypes · 3ba87e52
  jrgissing authored 6 years ago
  
  3ba87e52
May 24, 2018
- Fix possible MPI deadlock in pair_snap · 18c6d7f2
  Stan Moore authored 6 years ago
  
  18c6d7f2
- Restore workaround for compiler bug in pair_snap.h · 1b4068b5
  Stan Moore authored 6 years ago
  
  1b4068b5
May 22, 2018
- Switched member variables from private to protected for lj/cut/dipole/long · ad5cfb5a
  Trung Nguyen authored 6 years ago
  
  ad5cfb5a
May 21, 2018
- fix typo reported in #915 · f5b74191
  Axel Kohlmeyer authored 6 years ago
  
  f5b74191
May 20, 2018

Added pair styles lj/expand/coul/long to USER-MISC and its gpu version to GPU... · 838a1938

Trung Nguyen authored 6 years ago

Added pair styles lj/expand/coul/long to USER-MISC and its gpu version to GPU package, added lj/cut/dipole/long/gpu; and added an example Makfile to build GPU package for multi-arch

838a1938

May 18, 2018
- remove deprecated 'register' keyword. closes #922 · 5daf1fe0
  Axel Kohlmeyer authored 6 years ago
  
  5daf1fe0
May 15, 2018
- Updated fix_nve_manifold_rattle.cpp · 1a88ffd5
  Stefan Paquay authored 6 years ago
  
  1a88ffd5
May 14, 2018
- allow smooth restarts · 8303d1a3
  jrgissing authored 6 years ago
  
  8303d1a3
May 11, 2018
- dump_modify maxfiles tweak · f65b06de
  Steven J. Plimpton authored 6 years ago
  
  f65b06de
- ignore new style sources in USER-MSIC · e7598eee
  Axel Kohlmeyer authored 6 years ago
  
  e7598eee