Let's start with the simple and common case of a computer cluster with a queueing system. We don't give here the specific syntax of the job submission script, because it is highly system-dependent. In a nutshell, one would submit on job containing the following commands, assuming the system is using a standard implementation of MPI:
[some header specifying the number of nodes etc.] |
maps -d & (note the & to run in the background.) |
pollmach runstruct_vasp mpirun (you may need to specify the number of processors as mpirun -np [number]) |
[some header specifying the number of nodes etc.] |
pollmach runstruct_vasp mpirun |
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM