sPuReMD: add control file parameter to compute atomic system pressure for...
sPuReMD: add control file parameter to compute atomic system pressure for non-NPT ensembles. Fix issues with isotropic NPT ensemble (incorrect pressure and temperature scalers). Change atomic position remapping behavior to include upper boundaries of the simulation box (shared memory code only). Other code clean-up.
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- sPuReMD/src/box.c 55 additions, 56 deletionssPuReMD/src/box.c
- sPuReMD/src/control.c 8 additions, 2 deletionssPuReMD/src/control.c
- sPuReMD/src/hydrogen_bonds.c 3 additions, 3 deletionssPuReMD/src/hydrogen_bonds.c
- sPuReMD/src/init_md.c 11 additions, 5 deletionssPuReMD/src/init_md.c
- sPuReMD/src/integrate.c 49 additions, 43 deletionssPuReMD/src/integrate.c
- sPuReMD/src/io_tools.c 4 additions, 5 deletionssPuReMD/src/io_tools.c
- sPuReMD/src/nonbonded.c 2 additions, 2 deletionssPuReMD/src/nonbonded.c
- sPuReMD/src/reax_types.h 115 additions, 48 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/reset_tools.c 4 additions, 4 deletionssPuReMD/src/reset_tools.c
- sPuReMD/src/reset_tools.h 3 additions, 1 deletionsPuReMD/src/reset_tools.h
- sPuReMD/src/spuremd.c 7 additions, 1 deletionsPuReMD/src/spuremd.c
- sPuReMD/src/system_props.c 3 additions, 2 deletionssPuReMD/src/system_props.c
- sPuReMD/src/tool_box.c 19 additions, 7 deletionssPuReMD/src/tool_box.c
- sPuReMD/src/tool_box.h 2 additions, 2 deletionssPuReMD/src/tool_box.h
- sPuReMD/src/torsion_angles.c 1 addition, 1 deletionsPuReMD/src/torsion_angles.c
- sPuReMD/src/valence_angles.c 1 addition, 1 deletionsPuReMD/src/valence_angles.c
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