sPuReMD: fix issue with atoms exactly on the upper boundary of the simulation...
sPuReMD: fix issue with atoms exactly on the upper boundary of the simulation box not being correctly binned into grid cells for the cell method. Refine conversion constants for kinetic energy and temperature calculations to obtain better agreement with the Fortran ReaxFF codebase.
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- sPuReMD/src/box.c 12 additions, 20 deletionssPuReMD/src/box.c
- sPuReMD/src/grid.c 24 additions, 8 deletionssPuReMD/src/grid.c
- sPuReMD/src/init_md.c 8 additions, 8 deletionssPuReMD/src/init_md.c
- sPuReMD/src/integrate.c 13 additions, 10 deletionssPuReMD/src/integrate.c
- sPuReMD/src/io_tools.c 7 additions, 5 deletionssPuReMD/src/io_tools.c
- sPuReMD/src/io_tools.h 3 additions, 2 deletionssPuReMD/src/io_tools.h
- sPuReMD/src/reax_types.h 4 additions, 3 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/system_props.c 5 additions, 4 deletionssPuReMD/src/system_props.c
- sPuReMD/src/tool_box.c 6 additions, 3 deletionssPuReMD/src/tool_box.c
- sPuReMD/src/traj.c 2 additions, 2 deletionssPuReMD/src/traj.c
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