[Wien] wien2k installation: XSEDE

[BUSHRA SABIR]

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

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