Hello, I wrote a simple script to submit wien2k's parallel job into grid engine queueing system. I suppose it works without errors, but I don't have a sufficient testing environment now(only single node). so, I would appreciate if anyone could check the following and fix if it 's wrong.
Thanks in advance, with best regards, Tomo #!/bin/csh #$ -S /bin/csh #$ -N WIEN2k_JOB #$ -cwd #$ -q all.q #$ -V #$ -j y #$ -o sge.out #$ -pe mpi 16 set core = 4 set kdiv = 4 @ node_per_k = ${NSLOTS} / ${core} / ${kdiv} #date echo "NSLOTS:" $NSLOTS echo "kdiv x node_per_k, core:" $kdiv "x" $node_per_k, $core #cat $PE_HOSTFILE #uniq -c $PE_HOSTFILE #/bin/echo -e $NSLOTS if ( -e .machines ) then # cp .machines .machines_old rm .machines endif echo -n 'lapw0: ' >> .machines cat $PE_HOSTFILE | awk '{printf $1":"$2" "}' >> .machines echo "" >> .machines cat $PE_HOSTFILE | awk '{if('${core}' > $2) \ { print "Check $core or alloc.rule!"} \ i=1 \ while(i <= $2/'${core}' ) \ { printf $1":"'${core}'"\n" \ i++ } \ }' >> .machines_tmp_$$ cat .machines_tmp_$$ | awk '{if(NR%'${node_per_k}') ORS=" " \ else ORS="\n"; print}' | sed -e 's/^/1\:/g' >> .machines rm .machines_tmp_$$ echo 'granularity:1' >> .machines echo 'extrafine:1' >> .machines # write down wien2k-job #init_lapw -red 2 -vxc 13 -rkmax 6.5 -numk 200 -b #testpara #run_lapw -I -i 40 -p #x_lapw lapw1 -up -p #x_lapw qtl -up -p