[Wien] Parallel Options

[Laurence Marks]

Personally I think the script mpiutil is a bit more flexible (at the
bottom of http://www.wien2k.at/reg_user/unsupported/) and will cure
your problems, although I am a bit biased.

2011/9/7 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>:
> 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
>
>
>
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>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi