PG-PuReMD: fix MPI buffer allocations sizes. Ensure that nonblocking MPI...
PG-PuReMD: fix MPI buffer allocations sizes. Ensure that nonblocking MPI messages have completed for each dimension before continuing. Rework reallocation checks in integration routines. Temporarily disable CUDA-aware MPI code paths (need to perform packing/unpacking first on device before handing off pointers). Other code clean-up.
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- PG-PuReMD/src/allocate.c 52 additions, 39 deletionsPG-PuReMD/src/allocate.c
- PG-PuReMD/src/allocate.h 6 additions, 2 deletionsPG-PuReMD/src/allocate.h
- PG-PuReMD/src/basic_comm.c 77 additions, 33 deletionsPG-PuReMD/src/basic_comm.c
- PG-PuReMD/src/box.c 6 additions, 8 deletionsPG-PuReMD/src/box.c
- PG-PuReMD/src/charges.c 42 additions, 128 deletionsPG-PuReMD/src/charges.c
- PG-PuReMD/src/comm_tools.c 103 additions, 108 deletionsPG-PuReMD/src/comm_tools.c
- PG-PuReMD/src/comm_tools.h 1 addition, 2 deletionsPG-PuReMD/src/comm_tools.h
- PG-PuReMD/src/control.c 3 additions, 5 deletionsPG-PuReMD/src/control.c
- PG-PuReMD/src/cuda/cuda_allocate.cu 39 additions, 44 deletionsPG-PuReMD/src/cuda/cuda_allocate.cu
- PG-PuReMD/src/cuda/cuda_charges.cu 25 additions, 29 deletionsPG-PuReMD/src/cuda/cuda_charges.cu
- PG-PuReMD/src/cuda/cuda_copy.cu 13 additions, 19 deletionsPG-PuReMD/src/cuda/cuda_copy.cu
- PG-PuReMD/src/cuda/cuda_copy.h 3 additions, 3 deletionsPG-PuReMD/src/cuda/cuda_copy.h
- PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu 6 additions, 6 deletionsPG-PuReMD/src/cuda/cuda_dense_lin_alg.cu
- PG-PuReMD/src/cuda/cuda_forces.cu 142 additions, 253 deletionsPG-PuReMD/src/cuda/cuda_forces.cu
- PG-PuReMD/src/cuda/cuda_forces.h 5 additions, 5 deletionsPG-PuReMD/src/cuda/cuda_forces.h
- PG-PuReMD/src/cuda/cuda_init_md.cu 9 additions, 9 deletionsPG-PuReMD/src/cuda/cuda_init_md.cu
- PG-PuReMD/src/cuda/cuda_integrate.cu 30 additions, 18 deletionsPG-PuReMD/src/cuda/cuda_integrate.cu
- PG-PuReMD/src/cuda/cuda_list.cu 17 additions, 13 deletionsPG-PuReMD/src/cuda/cuda_list.cu
- PG-PuReMD/src/cuda/cuda_neighbors.cu 10 additions, 7 deletionsPG-PuReMD/src/cuda/cuda_neighbors.cu
- PG-PuReMD/src/cuda/cuda_reset_tools.cu 4 additions, 4 deletionsPG-PuReMD/src/cuda/cuda_reset_tools.cu
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