observer.out

This file contains the global thermodynamic quantities sampled at a given frequency, for each of the specified potentials. This file is generated when the dump_observer keyword is invoked, which also controls the frequency of the output.

• If mode in dump_observer is set to observe, one file is written for each of the N specified potentials, named observer0.out, observer1.out, …, observer(N-1).out in the order of the potentials in run.in. With a single potential, the file is named observer.out.

• If mode in dump_observer is set to average, a single file named observer.out is written, holding the thermodynamic quantities computed with the average potential.

Refer to thermo.out for the format of this file. Under PIMD in observe mode, a row holds the temperature and kinetic energy of the centroid velocities, and the potential energy and pressure of the potential at the centroid. Under PIMD in average mode, a row equals the row of thermo.out, with the target temperature and the quantum kinetic energy.