mdSim - single-processor molecular dynamics program

Single-processor molecular dynamics simulation program.

Usage

mdSim [-q] [-e] [-r file] [-p file] [-c file] [-i prefix] [-o prefix]

Command Line Options

-q

Enable echoing of list of enabled and disabled compile-time options to log file, to document which version of the program was used.

-e

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

-r file

Set the program to reads a binary restart file to continue a previous run. The restart file name is given by the argument "file".

-p file

Set the parameter file name, given by the argument "file". The -p and -r options are incompatible: A simulation must be initialized with either a parameter file or a restart file, but not both.

-c file

Set the command file name, given by the argument "file".

-i prefix

Set the input file path prefix, given by the argument "prefix". If not set here, this may also be set in the FileMaster block of the parameter file.

-o prefix

Set the output file path prefix, given by the argument "prefix". If not set here, this may also be set in the FileMaster block of the parameter file.