Re: [ESPResSo] running in parallel

[Nicholas Suek]

Hi again,

It continues not to work.

(1) this is my PBS file:

#!/bin/tcsh
#PBS -lmem=8Gb,nodes=2:ppn=4,cput=96:00:00,walltime=24:00:00
  cd  $PBS_O_WORKDIR
  cat $PBS_NODEFILE
setenv ESPRESSO_SCRIPTS /working004a/chem_eng2/nsuek/espresso-2.1.2j/scripts
/working004a/chem_eng2/nsuek/espresso-2.1.2j/obj-Opteron-pc-linux/Espresso
lj_liquid.tcl 8

(2) this is the output:

0: Script directory: (null)


could not change to script dir scripts, please check ESPRESSO_SCRIPTS.



(3) this is the obj-Op..../Espresso file:

#!/bin/sh
# This is the Espresso-wrapper that is used in the source directory

# get the name of the directory from the script name
script=$0

while test -L $script; do
    script=`readlink -f "$script"`
done
dir=`dirname $script`

# if Makefile-am is not found there, we must assume that we are in
# the srcdir
if test ! -f $dir/Makefile-am; then
    # try to find the objdir
    objdir="$dir/obj-`$dir/config/config.guess`"
    if test ! -d $objdir; then
        # we didn't find the objdir
        echo "Error: Could not find the build dir $objdir"
        exit 1
    fi
    if test ! -f $objdir/Espresso; then
        # we didn't find the Espresso script
        echo "Error: Could not find Espresso in $objdir"
        exit 1
    fi

    # found it: execute Espresso there
    exec $objdir/Espresso "$@"

# otherwise we are in the objdir
else
    # try to find the Espresso binary
    if test ! -f $dir/Espresso_bin; then
        echo "Error: Could not find Espresso_bin in $dir"
        exit 1
    fi

    # call Espresso
    if test .$2 != .; then NP=$2; else NP=2; fi
    
ESPRESSO_SCRIPTS=/work/chem_eng2/nsuek/espresso-2.1.2j/obj-Opteron-pc-linux/../scripts
    export ESPRESSO_SCRIPTS
    ESPRESSO_CALL="$dir/Espresso_bin $*"
    /usr/bin/mpirun -np $NP $ESPRESSO_CALL
fi

Thanks,

Nick