PG-PuReMD: fix charge matrix allocation issue. Update CUDA code to reflect...
PG-PuReMD: fix charge matrix allocation issue. Update CUDA code to reflect data structure changes. Begin removing global variables. Seperate struct declarations and definitions to avoid circular data dependencies when refactoring data structures. Small I/O updates.
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- PG-PuReMD/src/allocate.c 6 additions, 5 deletionsPG-PuReMD/src/allocate.c
- PG-PuReMD/src/allocate.h 1 addition, 1 deletionPG-PuReMD/src/allocate.h
- PG-PuReMD/src/basic_comm.c 3 additions, 1 deletionPG-PuReMD/src/basic_comm.c
- PG-PuReMD/src/comm_tools.c 11 additions, 11 deletionsPG-PuReMD/src/comm_tools.c
- PG-PuReMD/src/comm_tools.h 0 additions, 5 deletionsPG-PuReMD/src/comm_tools.h
- PG-PuReMD/src/cuda/cuda_allocate.cu 2 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_allocate.cu
- PG-PuReMD/src/cuda/cuda_bond_orders.cu 25 additions, 25 deletionsPG-PuReMD/src/cuda/cuda_bond_orders.cu
- PG-PuReMD/src/cuda/cuda_bond_orders.h 2 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_bond_orders.h
- PG-PuReMD/src/cuda/cuda_bonds.cu 2 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_bonds.cu
- PG-PuReMD/src/cuda/cuda_charges.cu 1 addition, 1 deletionPG-PuReMD/src/cuda/cuda_charges.cu
- PG-PuReMD/src/cuda/cuda_copy.cu 5 additions, 5 deletionsPG-PuReMD/src/cuda/cuda_copy.cu
- PG-PuReMD/src/cuda/cuda_forces.cu 33 additions, 33 deletionsPG-PuReMD/src/cuda/cuda_forces.cu
- PG-PuReMD/src/cuda/cuda_hydrogen_bonds.cu 12 additions, 12 deletionsPG-PuReMD/src/cuda/cuda_hydrogen_bonds.cu
- PG-PuReMD/src/cuda/cuda_init_md.cu 9 additions, 15 deletionsPG-PuReMD/src/cuda/cuda_init_md.cu
- PG-PuReMD/src/cuda/cuda_lin_alg.cu 8 additions, 8 deletionsPG-PuReMD/src/cuda/cuda_lin_alg.cu
- PG-PuReMD/src/cuda/cuda_list.cu 8 additions, 8 deletionsPG-PuReMD/src/cuda/cuda_list.cu
- PG-PuReMD/src/cuda/cuda_lookup.cu 14 additions, 14 deletionsPG-PuReMD/src/cuda/cuda_lookup.cu
- PG-PuReMD/src/cuda/cuda_multi_body.cu 10 additions, 10 deletionsPG-PuReMD/src/cuda/cuda_multi_body.cu
- PG-PuReMD/src/cuda/cuda_neighbors.cu 3 additions, 3 deletionsPG-PuReMD/src/cuda/cuda_neighbors.cu
- PG-PuReMD/src/cuda/cuda_nonbonded.cu 3 additions, 3 deletionsPG-PuReMD/src/cuda/cuda_nonbonded.cu
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