Embarassingly parallel version of mcSim MC program.

This program can be used to run simultaneous MC simulations of several independent systems, or parallel tempering simulations, in which each system is run on a different processor.

Usage

To invoke mcSim_m on m processors:

mpirun -np m mcSim [-q] [-e] [-r file] [-p file] [-c file] [-i prefix] [-o prefix] [-f]

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.

-f

Set replicated mode for parallel simulations, in which a single parameter and command file is used to control all simulations.

Input and output files

When mcSim_m is invoked on p processors, paths for all input configuration files and output files associated with the processor with rank n are prefixed by "n/", for all n = 0, ..., p-1. All output files produced by processor 6, for example, are thus put in a directory named "6/". All paths for input files and output files are interpreted relative to this directory. The log file output for processor n is written to a file named "n/log".

The treatment of the parameter and command files depends on whether or not the program is invoked with the -f option.

Parallel independent mode: If mcSim_m is invoked without the -f option, each processor reads from a different parameter file and command file which are in the numbered system directory associated with that processor (or system).

Parallel replicated mode: If mcSim_m is invoked with the "-f" option, a single parameter file and command file are used to control all systems, using a "perturbation" to set a series of slightly different parameters on different processors.