PG-PuReMD: fix issue with hydrogen bond cutoff with systems without hydrogen...
PG-PuReMD: fix issue with hydrogen bond cutoff with systems without hydrogen atoms. Remove debugging info for MPI-only version of PG-PuReMD.
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- PG-PuReMD/src/cuda_forces.cu 38 additions, 24 deletionsPG-PuReMD/src/cuda_forces.cu
- PG-PuReMD/src/forces.c 6 additions, 0 deletionsPG-PuReMD/src/forces.c
- PG-PuReMD/src/init_md.c 31 additions, 16 deletionsPG-PuReMD/src/init_md.c
- PG-PuReMD/src/linear_solvers.c 8 additions, 0 deletionsPG-PuReMD/src/linear_solvers.c
- PG-PuReMD/src/neighbors.c 13 additions, 2 deletionsPG-PuReMD/src/neighbors.c
- PG-PuReMD/src/qEq.c 8 additions, 0 deletionsPG-PuReMD/src/qEq.c
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