sPuReMD: fix issue with far neighbor list being incorrectly generated on MD...
sPuReMD: fix issue with far neighbor list being incorrectly generated on MD steps where the list was not being computed (issue with atomic distances being incorrectly computed for peroidic neighbors). Disable several debugging print statements (DEBUG -> DEBUG_FOCUS). Other code clean-up.
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- sPuReMD/src/allocate.c 1 addition, 1 deletionsPuReMD/src/allocate.c
- sPuReMD/src/analyze.c 11 additions, 5 deletionssPuReMD/src/analyze.c
- sPuReMD/src/box.c 60 additions, 47 deletionssPuReMD/src/box.c
- sPuReMD/src/box.h 5 additions, 4 deletionssPuReMD/src/box.h
- sPuReMD/src/charges.c 17 additions, 8 deletionssPuReMD/src/charges.c
- sPuReMD/src/ffield.c 19 additions, 19 deletionssPuReMD/src/ffield.c
- sPuReMD/src/forces.c 21 additions, 21 deletionssPuReMD/src/forces.c
- sPuReMD/src/geo_tools.c 104 additions, 12 deletionssPuReMD/src/geo_tools.c
- sPuReMD/src/geo_tools.h 0 additions, 91 deletionssPuReMD/src/geo_tools.h
- sPuReMD/src/grid.c 5 additions, 3 deletionssPuReMD/src/grid.c
- sPuReMD/src/init_md.c 2 additions, 2 deletionssPuReMD/src/init_md.c
- sPuReMD/src/integrate.c 28 additions, 27 deletionssPuReMD/src/integrate.c
- sPuReMD/src/lin_alg.c 8 additions, 2 deletionssPuReMD/src/lin_alg.c
- sPuReMD/src/neighbors.c 12 additions, 4 deletionssPuReMD/src/neighbors.c
- sPuReMD/src/nonbonded.c 3 additions, 3 deletionssPuReMD/src/nonbonded.c
- sPuReMD/src/reax_types.h 5 additions, 0 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/system_props.c 4 additions, 5 deletionssPuReMD/src/system_props.c
- sPuReMD/src/tool_box.c 20 additions, 119 deletionssPuReMD/src/tool_box.c
- sPuReMD/src/tool_box.h 0 additions, 13 deletionssPuReMD/src/tool_box.h
- sPuReMD/src/torsion_angles.c 8 additions, 8 deletionssPuReMD/src/torsion_angles.c
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