Hi experts,I am working on super computer with WIEN2K/19.1 and using the following job file, but this job file is not working for parallel run of LAPW1. Need help to improve this job file.#!/bin/bash#SBATCH -N 1#SBATCH -p RM#SBATCH --ntasks-per-node 28#SBATCH -t 2:0:00# echo commands to stdout# set -xmodule load mpimodule load intelexport SCRATCH="./" #rm .machines#write .machines fileecho '#' .machines# example for an MPI parallel lapw0#echo 'lapw0:'`hostname`' :'$nproc >> .machines# k-point and mpi parallel lapw1/2 echo '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machinesecho '1:'`hostname`':1' >> .machines echo 'granularity:1' >>.machinesecho 'extrafine:1' >>.machinesexport SCRATCH=./runsp_lapw -p -ec 0.000001 -cc 0.0001 -i 40 -fc 1.0
Bushra
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
