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 temperature after restart. This option sets up a new value for the
target temperature which is specified in the
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.
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
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
the values of the box sizes specified in the initial structure
will be used.
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
This option is not compatible with constant-pressure
In all cases when the box sizes are changed, all the distances between the molecules are rescaled by the corresponding factor.
``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
``no'' - Run simulation as specified
If ``yes'', set counter of the CPU time to zero
If ``yes'', set all velocities to zero (at start-up or at restart)
If ``yes'', set all accumulators of averages to zero and clear the history of averages