PG-PuReMD: fix incorrect summations in kinetic energy and temperature...
PG-PuReMD: fix incorrect summations in kinetic energy and temperature calculation functions. Replace several hand-coded device-wide reduction kernels with CUB libary reduction.
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- PG-PuReMD/src/cuda/cuda_init_md.cu 2 additions, 3 deletionsPG-PuReMD/src/cuda/cuda_init_md.cu
- PG-PuReMD/src/cuda/cuda_system_props.cu 89 additions, 113 deletionsPG-PuReMD/src/cuda/cuda_system_props.cu
- PG-PuReMD/src/cuda/cuda_system_props.h 1 addition, 1 deletionPG-PuReMD/src/cuda/cuda_system_props.h
- PG-PuReMD/src/cuda/cuda_valence_angles.cu 2 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_valence_angles.cu
- PG-PuReMD/src/init_md.c 0 additions, 5 deletionsPG-PuReMD/src/init_md.c
- PG-PuReMD/src/valence_angles.c 1 addition, 1 deletionPG-PuReMD/src/valence_angles.c
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