PG-PuReMD: add bonds and three-body list enhancements.
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- PG-PuReMD/src/allocate.c 91 additions, 188 deletionsPG-PuReMD/src/allocate.c
- PG-PuReMD/src/allocate.h 2 additions, 4 deletionsPG-PuReMD/src/allocate.h
- PG-PuReMD/src/basic_comm.c 1 addition, 1 deletionPG-PuReMD/src/basic_comm.c
- PG-PuReMD/src/bond_orders.c 2 additions, 2 deletionsPG-PuReMD/src/bond_orders.c
- PG-PuReMD/src/comm_tools.c 42 additions, 29 deletionsPG-PuReMD/src/comm_tools.c
- PG-PuReMD/src/cuda_bond_orders.h 46 additions, 43 deletionsPG-PuReMD/src/cuda_bond_orders.h
- PG-PuReMD/src/cuda_copy.cu 35 additions, 95 deletionsPG-PuReMD/src/cuda_copy.cu
- PG-PuReMD/src/cuda_forces.cu 324 additions, 341 deletionsPG-PuReMD/src/cuda_forces.cu
- PG-PuReMD/src/cuda_forces.h 5 additions, 2 deletionsPG-PuReMD/src/cuda_forces.h
- PG-PuReMD/src/cuda_init_md.cu 4 additions, 2 deletionsPG-PuReMD/src/cuda_init_md.cu
- PG-PuReMD/src/cuda_integrate.cu 21 additions, 15 deletionsPG-PuReMD/src/cuda_integrate.cu
- PG-PuReMD/src/cuda_lookup.cu 56 additions, 46 deletionsPG-PuReMD/src/cuda_lookup.cu
- PG-PuReMD/src/cuda_neighbors.cu 47 additions, 41 deletionsPG-PuReMD/src/cuda_neighbors.cu
- PG-PuReMD/src/cuda_neighbors.h 6 additions, 1 deletionPG-PuReMD/src/cuda_neighbors.h
- PG-PuReMD/src/cuda_nonbonded.cu 1 addition, 1 deletionPG-PuReMD/src/cuda_nonbonded.cu
- PG-PuReMD/src/cuda_reset_tools.cu 6 additions, 51 deletionsPG-PuReMD/src/cuda_reset_tools.cu
- PG-PuReMD/src/cuda_utils.cu 2 additions, 2 deletionsPG-PuReMD/src/cuda_utils.cu
- PG-PuReMD/src/cuda_valence_angles.cu 608 additions, 594 deletionsPG-PuReMD/src/cuda_valence_angles.cu
- PG-PuReMD/src/cuda_valence_angles.h 27 additions, 28 deletionsPG-PuReMD/src/cuda_valence_angles.h
- PG-PuReMD/src/dev_alloc.cu 86 additions, 86 deletionsPG-PuReMD/src/dev_alloc.cu
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