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Error opening stderr filename ! Dynamical simulation has finished: End time: %.20le The current potential energy of system: %.20le The current kinetic energy of system: %.20le The current temperature of the system: %.20le The current pressure of the system: %.20le The density of system: %.20le Total mass of system: %.20le Total charge of system: %.20le Center of mass of system: [%.20le,%.20le,%.20le] Dipole moment of system: [%.20le,%.20le,%.20le] Mean of distance squared of system: %.20le Taking a snapshot: Current time: %.20le Error writing to file '%s' !! The average potential energy of system: %.20le The average kinetic energy of system: %.20le The average temperature of the system: %.20le The average pressure of the system: %.20le There is nothing to do for the program ! Starting the conformational search: Max number of steps: %d Max step size: %.20le Max error for convergence: %.20le Total potential energy of system at start of search: %.20le Mean of distance squared of system at start of search: %.20le Conformation searcher stopped at itteration: %d Total potential energy of system: %.20le Starting the dynamical simulation: Single cell: [%.20le,%.20le,%.20le] Start time: %.20le Max time step: %.20le Number of automatic snapshots to take in this run: %u The boltzmann constant: %.20le The temperature will be kept constant at: %.20le The temperature rescaling time: %.20le The temperature random momenta factor: %.20le The temperature center of mass removal factor: %.20le The temperature langevin gamma factor: %.20le Error reading inputfile '%s' in line %d ! Periodic box: [%.20le,%.20le,%.20le] Error writing to file '%s'!! 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