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Molecular dynamics

Molecular dynamics simulations use restart options of the kind
RESTART WAVEFUNCTION COORDINATES VELOCITIES. These are the minimal options needed for a smooth continuation of a Car-Parrinello molecular dynamics simulation. Use of the suboption ACCUMULATORS ensures that the calculated means (e.g. temperature) are correct for the whole simulation, not just the current run. If Nosé thermostats are used it is important also the restart the thermostat variables. This is achieved by adding the corresponding keywords to the RESTART (NOSEE, NOSEP, NOSEC).




2006-03-29 cpmd@cpmd.org