#PBS -N 1LE1
#PBS -q dque
#PBS -l nodes=32:ppn=8
#PBS -l walltime=1:00:00

set NPROCS=`cat $PBS_NODEFILE | wc -l`

cd $PBS_O_WORKDIR

./unresga

cat $PBS_NODEFILE|uniq > nody

time /users/software/mpich_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np $NPROCS -p4wd $PBS_O_WORKDIR  $PBS_O_WORKDIR/unres.csh

time /users/software/mpich_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np 16 -p4wd $PBS_O_WORKDIR  $PBS_O_WORKDIR/wham.csh

time /users/software/mpich_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np 16 ./opt.csh

set DATA=`date +%Y-%m-%d-%H%M%S`
mkdir ceiksy-$DATA
mv *.cx ceiksy-$DATA
cp *.pdb ceiksy-$DATA
cp unresga.bank ceiksy-$DATA	

#mail -s "Scheraga - wyniki dla single-test sa dostepne" lightnir@gmail.com