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Execution

The program compiled for one processor can be started from a command line:

md < md.in > md.out

where md.in is the main input file and md.out is output. Names of input and output files may be arbitrary

In the case of parallel execution, the input file must be always called md.input. The program starts for example as:

mpirun -np 8 mdp > md.out

where number of processes is 4 and md.out is name of the output file. Other arguments for mpirun command can be given. Often mpirun can be invoked only from a queue batch script, see the rules in your computer center. Sometimes command poe is used to start a parallel program



Subsections

Alexander Lyubartsev 2015-02-06