Parallel domain-decomposition molecular dynamics simulation program.

Usage

mpirun -np P ddSim [-e] [-s nSystem] [-p paramFile] [-r restartFile] [-c command]

Here, P is the number of processors and paramFile is a parameter file that is read from standard input. The -p and -r options are incompatible: It is illegal to invoke both.

Options

-e

Enable echoing of parameter file to log file as it is read. This option is often useful for debugging the parameter file.

-s nSystem

Split communicator into nSystem partitions, each of which is assigned to a different physical system to allow nSystem independent simulations. The total communicator rank must be a multiple of nSystem.

-p paramFile

Specifies the name of parameter file used for initialization.

-r restartFile

Specifies the name of a restart file that was written by a previous simulation, which is used to restart and complete or extend the earlier run. It is illegal to set both the -p and -r options.

-c commandFile

Specifies the name of a command file.