sPuReMD: fix issue with hbonds list indices not being reset correctly. Small...
sPuReMD: fix issue with hbonds list indices not being reset correctly. Small algebraic rearrangements of valence angle calculations to match Fortran ReaxFF code (no numeric changes). Fix issue with rvec_isZero being incorrect. Fix issue with debugging arrays for TEST_FORCES not having indicies initialized. Other clean-up work.
Showing
- sPuReMD/src/analyze.c 12 additions, 3 deletionssPuReMD/src/analyze.c
- sPuReMD/src/bond_orders.c 31 additions, 18 deletionssPuReMD/src/bond_orders.c
- sPuReMD/src/charges.c 18 additions, 30 deletionssPuReMD/src/charges.c
- sPuReMD/src/control.c 4 additions, 1 deletionsPuReMD/src/control.c
- sPuReMD/src/four_body_interactions.c 1 addition, 1 deletionsPuReMD/src/four_body_interactions.c
- sPuReMD/src/init_md.c 13 additions, 3 deletionssPuReMD/src/init_md.c
- sPuReMD/src/reax_types.h 18 additions, 17 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/reset_utils.c 82 additions, 34 deletionssPuReMD/src/reset_utils.c
- sPuReMD/src/reset_utils.h 0 additions, 4 deletionssPuReMD/src/reset_utils.h
- sPuReMD/src/restart.c 1 addition, 1 deletionsPuReMD/src/restart.c
- sPuReMD/src/spuremd.c 1 addition, 1 deletionsPuReMD/src/spuremd.c
- sPuReMD/src/three_body_interactions.c 12 additions, 13 deletionssPuReMD/src/three_body_interactions.c
- sPuReMD/src/two_body_interactions.c 9 additions, 2 deletionssPuReMD/src/two_body_interactions.c
- sPuReMD/src/vector.h 1 addition, 1 deletionsPuReMD/src/vector.h
Loading
Please register or sign in to comment