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<body class='hmmessage'><div dir='ltr'>Dear Prof. Giuseppe<br>Thank you <br><br>> It seems some kind of segmentation fault. It is difficult
to say more than this without knowing more about the simulation and the
machine architecture. <br>i study the very known metal/oxyde junction.<br>i do PBE0 calculation for the metal(Fe) and the oxyde (MgO), with 16 atoms and everything seems to be OK<br>now when i want to do calculations for the junction Fe/MgO with 38 atoms.<br><br>this is part of my script pbs<br>====================================================<br>#!/bin/bash <br>#PBS -N test-pbe-supercell<br>#PBS -l nodes=4:ppn=8,pmem=2000000kb<br>#PBS -l walltime=11:59:59<br>#PBS -r n<br>#PBS -l nice=11<br>#PBS -m abe<br>#PBS -M tousak@hotmail.fr<br>#PBS -o master0:$PBS_O_WORKDIR/$PBS_JOBNAME.$PBS_JOBID.pbslog.o<br>#PBS -e master0:$PBS_O_WORKDIR/$PBS_JOBNAME.$PBS_JOBID.pbslog.e<br>export JOBID=$PBS_JOBID<br><b>ulimit -s unlimited</b><br>source /opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh intel64<br>module load openmpi-1.8.1<br>module load espresso-5.0.1_openmpi-1.8.1<br>=====================================================<br><div>> However, try to use the brand new 5.1 release: I've found some improvement in EXX.<br>more clarifications, please<br><br> cheers<br> taoufik<br><br></div> </div></body>
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