How do I set up and run a parallel Siesta batch job?

Please note: The FAQ pages at the HPCVL website are continuously being revised. Some pages might pertain to an older configuration of the system. Please let us know if you encounter problems or inaccuracies, and we will correct the entries.

While both a serial version serial-siesta and an MPI-parallel version mpi-siesta are installed, only the former works at this point. Please contact us for suggestions on how get multiple Siesta runs started within a single program submission.

The MPI version of Siesta is run through the mpirun command:

mpirun -np 8 /opt/siesta/2.0.2/32/mpi-siesta < input.fdf

for the 32-bit version,or

mpirun -np 8 /opt/siesta/2.0.2/64/mpi-siesta < input.fdf

for 64 bit. This example uses input.fdf as an input file and runs using 8 processes.

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