Hi,

the D.01 revision of G03 allows an uneven allocation of tasks/slots on the nodes for parallel runs - :-)). Up to now, it was only possible to have all-1 or all-2 in a usual dual-headed nodes cluster. To get it working:

- use the $SGE_ROOT/mpi folder, maybe rename the folder/scripts to linda/startlinda.sh and so on

Replace PeHostfile2Machinefile() in startlinda.sh then with:

PeHostfile2MachineFile() { local machines while read line; do # echo $line host=`echo $line|cut -f1 -d" "|cut -f1 -d"."` nslots=`echo $line|cut -f2 -d" "` if [ -n "$machines" ]; then machines="$machines,$host:$nslots" else machines="$host:$nslots" fi done < $1 echo $machines }

This will assemble just one line, which we will put in the Gaussian inputfile. Be sure not to use a | (pipe) construct here, as the assembled variable $machines would be known only in the implied sub- shell.

And a script like:

#!/bin/sh export g03root=your_g03_location . $g03root/g03/bsd/g03.profile cd $TMPDIR if [ "$NSLOTS" -gt 1 ]; then awk -v mynproc="%lindaworkers=`cat $TMPDIR/machines`" -f awk_script < infile > infile.mod else awk -f awk_script < infile > infile.mod fi g03 < infile.mod > outfile

The used awk_script:

BEGIN { IGNORECASE=1

if (mynproc) { print mynproc }

}

/^ *%nproc/ { next }

/^ *%linda/ { next }

/^ *-*Link1/ { print

if (mynproc) { print mynproc }

next }

{ print }

You might want to use this script also for a serial run as shown (don't set nproc in this case simply) to remove any %nproc{s,l} or % lindaworkers, as you now call simply g03. The %lindaworkers has to appear after each --Link1-- command.

PS: Modify linda_rsh: you have to change the call in linda_rsh from / usr/bin/rsh to rsh for a Tight Integration, and add a -V to the qrsh call in the rsh-wrapper $SGE_ROOT/linda/rsh.