sPuReMD: fix issue with incorrect cutoff being applied for periodic neighbors...
sPuReMD: fix issue with incorrect cutoff being applied for periodic neighbors in small simulation boxes (nonb_cut -> vlist_cut). Other clean-up and debug I/O updates.
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- m4/ax_openmp.m4 123 additions, 0 deletionsm4/ax_openmp.m4
- sPuReMD/src/; 0 additions, 1391 deletionssPuReMD/src/;
- sPuReMD/src/box.c 47 additions, 71 deletionssPuReMD/src/box.c
- sPuReMD/src/box.h 7 additions, 10 deletionssPuReMD/src/box.h
- sPuReMD/src/neighbors.c 15 additions, 13 deletionssPuReMD/src/neighbors.c
- sPuReMD/src/print_utils.c 37 additions, 20 deletionssPuReMD/src/print_utils.c
- sPuReMD/src/print_utils.h 6 additions, 6 deletionssPuReMD/src/print_utils.h
- sPuReMD/src/three_body_interactions.c 11 additions, 10 deletionssPuReMD/src/three_body_interactions.c
- sPuReMD/src/three_body_interactions.h 0 additions, 4 deletionssPuReMD/src/three_body_interactions.h
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