Restart control

• Read_restart yes/no [ASCII]

  “yes” - read restart file <Main_filname>.dmp and continue old simulation from the restart file. .

  “no” - start a new simulation

  default: yes (this is to avoid non-intentional startup of a new simulation which may rewrite an old restart file possibly containing results of a valuable simulation)

  “ASCII” is an optional parameter. If it is specified, restart file will be read in ASCII format

• Dump_restart <nsteps> [ASCII]

  Dump restart file after every <nsteps> of the simulation

  “ASCII” is an optional parameter. If it is specified, the restart file will be written in ASCII format.

  Note: Binary format of restart file is preferable since it takes less space and do not lose any precision. ASCII restart file should be used only if you want to continue the simulation on a computer with another architecture

  Default: do not dump restart file

• Change_T yes/no

  Change temperature after restart. This option sets up a new value for the target temperature which is specified in the Nose_thermostat or Velocity_scaling keywords. Otherwise (“no”), the old value of the temperature saved in the restart file is used

  If the target temperature is changed, all the velocities are rescaled by the corresponding factor.

  Default: no

• Change_V yes/no/slow [num]

  Change volume after restart. If this option is set to “yes”, new values for the box sizes, which are defined by the Box or Density keyword, will be used.

  In case of (“no”), the values of the box sizes saved in the restart file are used. In case of new run with initial structure from a “.start” file (see Startup option), the values of the box sizes specified in the initial structure will be used.

  If Change_V option is set to “slow”, the program starts with the box size specified in the restart file or in the “.start” file with initial structure. Then, during num steps, the box sizes are gradually transformed to the values given by Box or Density keyword. This option is not compatible with constant-pressure simulations.

  In all cases when the box sizes are changed, all the distances between the molecules are rescaled by the corresponding factor.

  Default: no

• Check_only yes/no

  “yes” - Do not run actual simulation but only check all input information. If new simulation, only check input. If keyword Read_restart yes is specified, type out results saved in the restart file.

  “no” - Run simulation as specified

  Default: no

• Zero_CPU yes/no

  If “yes”, set counter of the CPU time to zero

  Default: no

• Zero_vel yes/no

  If “yes”, set all velocities to zero (at start-up or at restart)

  Default: no

• Zero_average yes/no

  If “yes”, set all accumulators of averages to zero and clear the history of averages

  Default: no