PuReMD: refactor to allow selection of far range interaction Verlet list...
PuReMD: refactor to allow selection of far range interaction Verlet list format at runtime (half or full). Similar change for symmetric charge matrix format (half or full). For SAI, toggle between half and full depending on whether it is a refactoring step.
Showing
- PuReMD/src/allocate.c 29 additions, 10 deletionsPuReMD/src/allocate.c
- PuReMD/src/allocate.h 2 additions, 2 deletionsPuReMD/src/allocate.h
- PuReMD/src/bond_orders.c 53 additions, 62 deletionsPuReMD/src/bond_orders.c
- PuReMD/src/bond_orders.h 3 additions, 2 deletionsPuReMD/src/bond_orders.h
- PuReMD/src/forces.c 97 additions, 91 deletionsPuReMD/src/forces.c
- PuReMD/src/init_md.c 38 additions, 17 deletionsPuReMD/src/init_md.c
- PuReMD/src/integrate.c 64 additions, 0 deletionsPuReMD/src/integrate.c
- PuReMD/src/linear_solvers.c 83 additions, 81 deletionsPuReMD/src/linear_solvers.c
- PuReMD/src/list.c 3 additions, 1 deletionPuReMD/src/list.c
- PuReMD/src/list.h 1 addition, 1 deletionPuReMD/src/list.h
- PuReMD/src/neighbors.c 18 additions, 27 deletionsPuReMD/src/neighbors.c
- PuReMD/src/neighbors.h 1 addition, 1 deletionPuReMD/src/neighbors.h
- PuReMD/src/nonbonded.c 6 additions, 10 deletionsPuReMD/src/nonbonded.c
- PuReMD/src/qEq.c 2 additions, 2 deletionsPuReMD/src/qEq.c
- PuReMD/src/reax_defs.h 63 additions, 63 deletionsPuReMD/src/reax_defs.h
- PuReMD/src/reax_types.h 25 additions, 1 deletionPuReMD/src/reax_types.h
Loading
Please register or sign in to comment