[Pw_forum] segfault in projwfc calculation

[Giuseppe Mattioli]

Dear all
I'm trying to perform some post-processing calculations with QE 5.0 compiled against
gfortran 4.4.4 and mkl on a parallel machine. pw.x calculations are OK, as well as dos.x and pp.x 
ones. projwfc.x calculations stop instead without complaining and I found this system error

mpirun noticed that process rank 2 with PID 12250 on node compute-1-1 exited on signal 11 
(Segmentation fault).

You may perform yourself the calculations, if you want; it's a simple water molecule in a small box  
(O and H can be found in the pseudo library). Any suggestion will be appreciated...

Giuseppe


export MACHINE_FILE=`pwd`/Machine
export NP=8
export ESPRESSO=/home/mattioligi/5.0-gcc4.4/bin
export PARA_PREFIX="mpirun -machinefile $MACHINE_FILE -np $NP"
export PARA_POSTFIX=
export OMP_NUM_THREADS=1

export FILE="h2o-test"
export INPFILE=$FILE-1.inp
export OUTFILE=$FILE-1.out
echo " $FILE"
echo " $INPFILE"
echo " $OUTFILE"

cat > $INPFILE << EOF
 &control
    calculation = 'relax'
    restart_mode='restart',
    prefix='$FILE',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
 &system
    ibrav=1, celldm(1)=10.00000,
    nat=3, ntyp=2,
    ecutwfc=30.0,
    ecutrho=180.0,
    nspin=1,
 /
 &electrons
    mixing_mode='plain'
    mixing_beta=0.3
    conv_thr=1.0d-6
    electron_maxstep=200
 /
 &ions
    ion_dynamics='bfgs'
 /
ATOMIC_SPECIES
O    15.999    O_pbe.van.UPF
H     1.008    H_pbe.van.UPF
ATOMIC_POSITIONS {angstrom}
O        2.000000000   2.000000000   1.807818969    0   0   1
H        2.000000000   2.775615577   1.200000000    0   1   0
H        2.000000000   1.224385277   1.200000000    0   1   0
K_POINTS {gamma}
EOF
$PARA_PREFIX $ESPRESSO/pw.x -ndiag 4 $PARA_POSTFIX < $INPFILE >> $OUTFILE

export FILEA="$FILE"
export INPFILE=$FILEA-dos.inp
export OUTFILE=$FILEA-dos.out
echo " $FILEA"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
 &dos
    prefix  = '$FILEA'
    outdir = '$TMP_DIR/'
    fildos='$FILEA.dos'
 /
EOF
$PARA_PREFIX $ESPRESSO/dos.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

export INPFILE=$FILEA-pdos.inp
export OUTFILE=$FILEA-pdos.out
echo " $INPFILE"
echo " $OUTFILE"

cat > $INPFILE << EOF
 &projwfc
    prefix  = '$FILEA'
    outdir = '$TMP_DIR/'
    filproj='$FILEA.proj'
    filpdos='$FILEA.pdos'
 /
EOF
$PARA_PREFIX $ESPRESSO/projwfc.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

This is the standard output of the projwfc calculation

     Program PROJWFC v.5.0      starts on 10Jul2012 at 12:20: 1

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on     8 processors
     R & G space division:  proc/pool =    8

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         178     118     30                 5078     2754     346
     Max         180     120     31                 5084     2773     350
     Sum        1433     949    241                40651    22119    2777
     Tot         717     475    121


     negative rho (up, down):  0.186E-02 0.000E+00

     Gaussian broadening (default values): ngauss,degauss=   0    0.000735


     Calling pprojwave ....
     gamma-point specific algorithms are used

  Problem Sizes
  natomwfc =            6
  nbnd     =            4
  nkstot   =            1
  npwx     =          175
  nkb      =           10


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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>