PG-PuReMD: fix cross-stream race conditions on intermediary force calculation...
PG-PuReMD: fix cross-stream race conditions on intermediary force calculation variables (CdDelta, Cdbo, etc.). Rework valency and torsion calculations to minmize the number of atomic operations performed. Split lone pair and over-/under-coordination kernels. Fix small size mismatch in allocation routines (over-allocation). Other code clean-up.
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- PG-PuReMD/src/basic_comm.c 12 additions, 0 deletionsPG-PuReMD/src/basic_comm.c
- PG-PuReMD/src/cuda/cuda_allocate.cu 2 additions, 4 deletionsPG-PuReMD/src/cuda/cuda_allocate.cu
- PG-PuReMD/src/cuda/cuda_bond_orders.cu 78 additions, 95 deletionsPG-PuReMD/src/cuda/cuda_bond_orders.cu
- PG-PuReMD/src/cuda/cuda_bond_orders.h 10 additions, 11 deletionsPG-PuReMD/src/cuda/cuda_bond_orders.h
- PG-PuReMD/src/cuda/cuda_bonds.cu 12 additions, 11 deletionsPG-PuReMD/src/cuda/cuda_bonds.cu
- PG-PuReMD/src/cuda/cuda_bonds.h 3 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_bonds.h
- PG-PuReMD/src/cuda/cuda_forces.cu 179 additions, 196 deletionsPG-PuReMD/src/cuda/cuda_forces.cu
- PG-PuReMD/src/cuda/cuda_hydrogen_bonds.cu 49 additions, 52 deletionsPG-PuReMD/src/cuda/cuda_hydrogen_bonds.cu
- PG-PuReMD/src/cuda/cuda_hydrogen_bonds.h 3 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_hydrogen_bonds.h
- PG-PuReMD/src/cuda/cuda_multi_body.cu 258 additions, 203 deletionsPG-PuReMD/src/cuda/cuda_multi_body.cu
- PG-PuReMD/src/cuda/cuda_multi_body.h 3 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_multi_body.h
- PG-PuReMD/src/cuda/cuda_nonbonded.cu 131 additions, 148 deletionsPG-PuReMD/src/cuda/cuda_nonbonded.cu
- PG-PuReMD/src/cuda/cuda_nonbonded.h 3 additions, 3 deletionsPG-PuReMD/src/cuda/cuda_nonbonded.h
- PG-PuReMD/src/cuda/cuda_torsion_angles.cu 226 additions, 249 deletionsPG-PuReMD/src/cuda/cuda_torsion_angles.cu
- PG-PuReMD/src/cuda/cuda_torsion_angles.h 3 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_torsion_angles.h
- PG-PuReMD/src/cuda/cuda_valence_angles.cu 160 additions, 121 deletionsPG-PuReMD/src/cuda/cuda_valence_angles.cu
- PG-PuReMD/src/cuda/cuda_valence_angles.h 3 additions, 2 deletionsPG-PuReMD/src/cuda/cuda_valence_angles.h
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