<html><head></head><body><div class="ydpaa76a852yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false">Hi experts,</div><div dir="ltr" data-setdir="false">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. </div><div dir="ltr" data-setdir="false">Need help to improve this job file.</div><div dir="ltr" data-setdir="false"><div><div><font color="#cd232c">#!/bin/bash</font></div><div><font color="#cd232c">#SBATCH -N 1</font></div><div><font color="#cd232c">#SBATCH -p RM</font></div><div><font color="#cd232c">#SBATCH --ntasks-per-node 28</font></div><div><font color="#cd232c">#SBATCH -t 2:0:00</font></div><div><font color="#cd232c"># echo commands to stdout</font></div><div><font color="#cd232c"># set -x</font></div><div><font color="#cd232c">module load mpi</font></div><div><font color="#cd232c">module load intel</font></div><div><font color="#cd232c">export SCRATCH="./"</font></div><div><font color="#cd232c"><br></font></div><div><font color="#cd232c">#rm .machines</font></div><div><font color="#cd232c">#write .machines file</font></div><div><font color="#cd232c">echo '#' .machines</font></div><div><font color="#cd232c"># example for an MPI parallel lapw0</font></div><div><font color="#cd232c">#echo 'lapw0:'`hostname`' :'$nproc >> .machines</font></div><div><font color="#cd232c"># k-point and mpi parallel lapw1/2</font></div><div><font color="#cd232c"><br></font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c">echo '1:'`hostname`':1' >> .machines</font></div><div><font color="#cd232c"><br></font></div><div><font color="#cd232c">echo 'granularity:1' >>.machines</font></div><div><font color="#cd232c">echo 'extrafine:1' >>.machines</font></div><div><font color="#cd232c">export SCRATCH=./</font></div><div><font color="#cd232c">runsp_lapw -p -ec 0.000001 -cc 0.0001 -i 40 -fc 1.0</font></div><div><br></div></div><br></div><div dir="ltr" data-setdir="false"> Bushra</div><div dir="ltr" data-setdir="false"><br></div><div><br></div><div class="ydpaa76a852signature"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"><img src="http://mail.yimg.com/us.yimg.com/i/mesg/tsmileys2/01.gif" data-inlineimagemanipulating="true"></span></font><hr style="width:100%;min-height:2px;"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font></div></div></body></html>