Dear Wien2k users, We have compiled Wien2k_11.1 with the following parallel options
setenv USE_REMOTE 1 setenv MPI_REMOTE 1 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_" The k-point parallel start up script is given by #!/bin/bash # # RJ: Startup for Wien2k-kpoint parallel conforming with Grid Engine # parallel environment interface # # usage: start_kpoint.sh <pe_hostfile> # PeHostfile2Wien2kMachineFile() { cat $1 | while read line; do # echo $line host=`echo $line|cut -f1 -d" "|cut -f1 -d"."` nslots=`echo $line|cut -f2 -d" "` # add here code to map regular hostnames into IB hostnames for ((i=0; i < $nslots; i=i+1)); do echo 1:i$host done done echo 'granularity:1' echo 'extrafine:1' } # useful to control parameters passed to us echo $* SLEEPTIME=5 RETRIES=10 me=`basename $0` # test number of args if [ $# -lt 1 ]; then echo "$me: got wrong number of arguments" >&2 exit 1 fi # get arguments pe_hostfile=$1 # ensure pe_hostfile is readable if [ ! -r $pe_hostfile ]; then echo "$me: can't read $pe_hostfile" >&2 exit 1 fi # create machine-file # remove column with number of slots per queue # mpi does not support them in this form machines="$TMPDIR/machines.wien2k-kpoint" pwdir=`pwd` PeHostfile2Wien2kMachineFile $pe_hostfile >> $machines cat $machines hostname #scp $machines nx0:$pwdir/machines The SGE job script is given by #!/bin/bash # #$ -cwd #$ -j y #$ -S /bin/bash #$ -V #$ -pe kpoint 2- # RJ: Script to run Wien2k-kpoint parallel job thru SGE # use kpoint PE #echo "Hostname: " #hostname #echo "No. of Slots" #echo $NSLOTS # machines.wien2k-kpoint would be created by # start_kpoint.sh PE script at $TMPDIR echo "Wien2k Machine file $TMPDIR/machines" mf=`cat $TMPDIR/machines.wien2k-kpoint` echo $mf cp $TMPDIR/machines.wien2k-kpoint .machines # RJ: command for kpoint parallel run runsp_lapw -cc 0.0001 -ec 0.00001 -in1ef -i 200 -p Now, we have 12 processors in 1 node. When we do Qsub -pe kpoint 12 kpoint.sh The script works But when we do Qsub -pe kpoint 16 kpoint.sh It doesn't Can anybody suggest what the problem is and if any changes in the job script is required Thanks in advance Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110907/6732acbe/attachment.htm>