Parallel Computing

From FEFF

Although feff is an efficient code and many spectra can be calculated on a laptop computer, some calculations require more calculation time, e.g. those using large FMS clusters. To meet the memory and cpu needs of such calculations, feff was parallellized. If you have suitable hardware and have installed MPI on your system, you can run the MPI feff binaries. Although the precise syntax varies with software and hardware environment, a command like

prompt> mpirun -NP 40 --hosts n1,n2,n3,n4,n5 --hostfile /home/me/stuff/my.hostfile
/home/me/feff90/bin/MPI/\module{module}

ought to do the trick. You’ll likely want to write a small script that determines node availability on the fly, writes the hostfile and sets the hosts list, and issues the mpirun commands. The feff authors can provide a template script by request. More information can be found in Sec. B. If you are unable to figure out the particularities of your local setup, we ask that you consult your system administrator or system documentation for help first.

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