#!/bin/sh # # # Submit the job to the queue "queue_name" #--------------------------------------------------- #PBS -q queue_name # # resource limits: number and distribution of parallel processes #------------------------------------------------------------------ #PBS -l select=2:ncpus=20:mpiprocs=20 -l place=scatter # # comment: this select statement means: use M chunks (nodes), # use N (=< 12) CPUs for N mpi tasks on each of M nodes. # "scatter" will use exactly N CPUs from each node, while omitting # "-l place" statement will fill all available CPUs of M nodes # #PBS -M xxx@campus.technion.ac.il # # specifying working directory #------------------------------------------------------ PBS_O_WORKDIR=$HOME/myespresso/ cd $PBS_O_WORKDIR # # running MPI executable with M*N processes # comment: the "np" must be equal the number of chunks multiplied by the number of "ncpus" #----------------------------------------------------------------------------------------- mpirun -np 40 /usr/local/espresso/bin/pw.x < input_name.in > output_name.out