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<DIV>Hi all</DIV>
<DIV> </DIV>
<DIV>I have compiled the QE in a Rocks 5.3 x86_64 cluster using Intel compilers
(Compose 2013 version) + MKL. My OpenMPI version is 1.6.3, compiled with the
same Intel compilers and the –with-sge option.</DIV>
<DIV> </DIV>
<DIV>Compilation of QE ended without any error message, and I am able to run all
the tests and examples without troubles either. I wrote a simple script which
runs OK in the frontend. However, when I try to submit it to the nodes through
SGE (the original version included in the Rocks distribution) I get the
following message:</DIV>
<DIV> </DIV>
<DIV>MKL FATAL ERROR: Cannot load libmkl_mc3.so or libmkl_def.so</DIV>
<DIV> </DIV>
<DIV>I have sshed to the nodes and executed “ldd pw.x”. All the libraries seem
to be there.</DIV>
<DIV> </DIV>
<DIV>Any idea about what may be happening?</DIV>
<DIV> </DIV>
<DIV>Thanks in advance</DIV>
<DIV> </DIV>
<DIV>Juanjo</DIV>
<DIV> </DIV>
<DIV>PS. This is the script I am trying to launch through SGE:</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>#!/bin/bash</DIV>
<DIV>####The lines up to <IMG
style="BORDER-BOTTOM-STYLE: none; BORDER-LEFT-STYLE: none; BORDER-TOP-STYLE: none; BORDER-RIGHT-STYLE: none"
class="wlEmoticon wlEmoticon-star" alt=Estrella
src="cid:0DDCF6D37A73483B988A045A97B845C7@Otello"> are required for SGE</DIV>
<DIV>#</DIV>
<DIV>#$ -cwd</DIV>
<DIV>#$ -N test </DIV>
<DIV>#$ -o result.$JOB_ID </DIV>
<DIV>#$ -S /bin/bash</DIV>
<DIV>#$ -e error.error</DIV>
<DIV><IMG
style="BORDER-BOTTOM-STYLE: none; BORDER-LEFT-STYLE: none; BORDER-TOP-STYLE: none; BORDER-RIGHT-STYLE: none"
class="wlEmoticon wlEmoticon-star" alt=Estrella
src="cid:0DDCF6D37A73483B988A045A97B845C7@Otello"></DIV>
<DIV>#</DIV>
<DIV> </DIV>
<DIV>NAME='calib_ecut_itria'</DIV>
<DIV>RUNDIR='/home/gsm/Data/DFT/test'</DIV>
<DIV>NSLOTS=8</DIV>
<DIV> </DIV>
<DIV>#########################################################</DIV>
<DIV> </DIV>
<DIV>rm -f $RUNDIR/Energy_vs_cutoff.dat</DIV>
<DIV> </DIV>
<DIV>for CUTOFF in 5 10 15 20 25 30 35 40 50</DIV>
<DIV>do</DIV>
<DIV>cat > $RUNDIR/$NAME.cutoff_$CUTOFF.in << EOF</DIV>
<DIV> </DIV>
<DIV>&control</DIV>
<DIV> prefix=$NAME,</DIV>
<DIV> pseudo_dir='/share/apps/bin/espresso-5.0.2/pseudo'</DIV>
<DIV> outdir = './tmp',</DIV>
<DIV>/</DIV>
<DIV>&system</DIV>
<DIV> ibrav= 3, celldm(1)=10.483, nat=3, ntyp=2,</DIV>
<DIV> ecutwfc=$CUTOFF,</DIV>
<DIV> </DIV>
<DIV>/</DIV>
<DIV>&electrons</DIV>
<DIV> </DIV>
<DIV>/ </DIV>
<DIV>ATOMIC_SPECIES</DIV>
<DIV>Y 88.90585 Y.pbe-sp-hgh.UPF</DIV>
<DIV>O 15.994 O.pbe-rrkjus.UPF</DIV>
<DIV> </DIV>
<DIV>ATOMIC_POSITIONS </DIV>
<DIV>Y 0.25 0.25 0.25</DIV>
<DIV>Y -0.0327 0.0 0.25</DIV>
<DIV>O 0.3905 0.1518 0.3803</DIV>
<DIV> </DIV>
<DIV>K_POINTS automatic</DIV>
<DIV>6 6 6 1 1 1</DIV>
<DIV>EOF</DIV>
<DIV> </DIV>
<DIV>/share/apps/openmpi/bin/mpirun -np $NSLOTS
/share/apps/bin/espresso-5.0.2/bin/pw.x < $RUNDIR/$NAME.cutoff_$CUTOFF.in
> $RUNDIR/$NAME.cutoff_$CUTOFF.out</DIV>
<DIV> </DIV>
<DIV>grep -e '! total energy' $RUNDIR/$NAME.cutoff_$CUTOFF.out
>> Energy_vs_cutoff.dat</DIV>
<DIV>echo 'Done for cutoff = ' $CUTOFF 'Ry'</DIV>
<DIV> </DIV>
<DIV>done</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV style="FONT-FAMILY: 'Calibri'; COLOR: #000000; FONT-SIZE: 12pt">Juan J.
Meléndez <BR>Associate Professor<BR>Department of Physics · University of
Extremadura<BR>Avda. de Elvas, s/n 06006 Badajoz (Spain)<BR>Phone: +34 924 28 96
55<BR>Fax: +34 924 28 96 51<BR>Email: melendez@unex.es<BR>Web:
http://materiales.unex.es/miembros/personal/jj-melendez/Index.html</DIV></DIV></DIV></BODY></HTML>