[Pw_forum] execution error

[Aritz Leonardo]

Dear Axel and Paolo:

thanks a lot for the reply. This is the script that crashes



#!/bin/sh
###########################################
#PBS -q parallel
#PBS -l pmem=2gb
#PBS -l nodes=1:ppn=1
#PBS -l cput=200:00:00
PATH=$PATH:/software/lam-7.1.1-xlf/bin
NPROCS=`wc -l < $PBS_NODEFILE`
lamboot -v $PBS_NODEFILE
tping -c1 C

cd /scratch/aritz/MONOLAYERS/C/PHONONS/


# check whether ECHO has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

PSEUDO_LIST="C.pbe-rrkjus.UPF"
TMP_DIR=/scratch/aritz/tmp

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

E=20.0
ca=6.5
a=4.65

# %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

for PARAM in `cat qPOINTS2`;
do
 QX="`echo $PARAM | awk -F: '{print $1}'`";
 QY="`echo $PARAM | awk -F: '{print $2}'`";
 QZ="`echo $PARAM | awk -F: '{print $3}'`";

echo "$QX, $QY, $QZ, $a";

# self-consistent calculation
cat > $a.scf.in << EOF
 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='C'
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/lscratch/aritz',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav = 4, celldm(1) =$a,celldm(3)=$ca, nat=  2, ntyp= 1,
    ecutwfc = $E,occupations='smearing',smearing='m-p',degauss=0.007
 /
 &electrons
    mixing_beta = 0.5
    conv_thr =  1.0d-6
 /
ATOMIC_SPECIES
 C  12.01  C.pbe-rrkjus.UPF
ATOMIC_POSITIONS
 C 0.00 0.000000000 0.00
 C 0.00 0.577350269 0.00
K_POINTS {automatic}
20 20 1   1 1 0
EOF
$ECHO "  running the scf calculation...\c"
mpirun C -np $NPROCS /scratch/aritz/pw_root/bin/pw.x < $a.scf.in >>
$a.scf.out
$ECHO " done"