taylor-a-barnes
commented
5 years ago Also:
EXIT_SIM: Add documentation OPTG_INIT: Change name to INIT_OPTG MD_INIT: Change name to INIT_MD <ENERGY: Update documentation to indicate that the energy of the system as it currently exists must be sent, not necessarily that the energy must be recalculated. At a node, the most recently calculated energy is sent. <FORCES: Update documentation to indicate that the forces of the system as it currently exists must be sent, not necessarily that the forces must be recalculated. At a node, the most recently calculated forces are sent.
The following commands have changed, and should be updated:
<MASSES: Change from length <NTYPES to <NATOMS. <NTYPES: Remove <COMMANDS: Add documentation <NCOMMANDS: Add documentation <ELEMENTS: Add documentation <DIMENSIONS: Add documentation <TOTCHARGE: Add documentation >TOTCHARGE: Add documentation <ELEC_MULT: Add documentation >ELEC_MULT: Add documentation <VELOCITIES: Add documentation <VERSION: Add documentation