PG-PuReMD: improve performance by conditionally re-running initialization...
PG-PuReMD: improve performance by conditionally re-running initialization kernels within Cuda_Init_Forces based on out-of-memory conditions (for charge matrix, bonds list, hydrogen bonds list).
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- PG-PuReMD/src/cuda/cuda_allocate.cu 117 additions, 93 deletionsPG-PuReMD/src/cuda/cuda_allocate.cu
- PG-PuReMD/src/cuda/cuda_allocate.h 11 additions, 4 deletionsPG-PuReMD/src/cuda/cuda_allocate.h
- PG-PuReMD/src/cuda/cuda_copy.cu 13 additions, 7 deletionsPG-PuReMD/src/cuda/cuda_copy.cu
- PG-PuReMD/src/cuda/cuda_forces.cu 56 additions, 33 deletionsPG-PuReMD/src/cuda/cuda_forces.cu
- PG-PuReMD/src/cuda/cuda_init_md.cu 4 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_init_md.cu
- PG-PuReMD/src/cuda/cuda_integrate.cu 13 additions, 5 deletionsPG-PuReMD/src/cuda/cuda_integrate.cu
- PG-PuReMD/src/integrate.c 0 additions, 1 deletionPG-PuReMD/src/integrate.c
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