[Pw_forum] MKL FATAL ERROR

[Juan J. Meléndez]

Hi all

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.

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:

MKL FATAL ERROR: Cannot load libmkl_mc3.so or libmkl_def.so

I have sshed to the nodes and executed “ldd pw.x”. All the libraries seem to be there.

Any idea about what may be happening?

Thanks in advance

Juanjo

PS. This is the script I am trying to launch through SGE:


#!/bin/bash
####The lines up to  are required for SGE
#
#$ -cwd
#$ -N test 
#$ -o result.$JOB_ID   
#$ -S /bin/bash
#$ -e error.error

#

NAME='calib_ecut_itria'
RUNDIR='/home/gsm/Data/DFT/test'
NSLOTS=8

#########################################################

rm -f $RUNDIR/Energy_vs_cutoff.dat

for CUTOFF in 5 10 15 20 25 30 35 40 50
do
cat > $RUNDIR/$NAME.cutoff_$CUTOFF.in << EOF

&control
    prefix=$NAME,
    pseudo_dir='/share/apps/bin/espresso-5.0.2/pseudo'
    outdir = './tmp',
/
&system
     ibrav= 3, celldm(1)=10.483, nat=3, ntyp=2,
     ecutwfc=$CUTOFF,

/
&electrons

/ 
ATOMIC_SPECIES
Y 88.90585 Y.pbe-sp-hgh.UPF
O 15.994   O.pbe-rrkjus.UPF

ATOMIC_POSITIONS 
Y 0.25 0.25 0.25
Y -0.0327 0.0 0.25
O 0.3905 0.1518 0.3803

K_POINTS automatic
6 6 6 1 1 1
EOF

/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

grep -e '!    total energy' $RUNDIR/$NAME.cutoff_$CUTOFF.out >> Energy_vs_cutoff.dat
echo 'Done for cutoff = ' $CUTOFF 'Ry'

done




Juan J. Meléndez 
Associate Professor
Department of Physics · University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 96 55
Fax: +34 924 28 96 51
Email: melendez at unex.es
Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html
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