4 #PBS -l walltime=1:00:00
6 set NPROCS=`cat $PBS_NODEFILE | wc -l`
12 cat $PBS_NODEFILE|uniq > nody
14 time /users/software/mpich_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np $NPROCS -p4wd $PBS_O_WORKDIR $PBS_O_WORKDIR/unres_p1.csh
15 time /users/software/mpich_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np $NPROCS -p4wd $PBS_O_WORKDIR $PBS_O_WORKDIR/unres_p2.csh
17 time /users/software/mpich_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np 16 -p4wd $PBS_O_WORKDIR $PBS_O_WORKDIR/wham_p1.csh
18 time /users/software/mpich_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np 16 -p4wd $PBS_O_WORKDIR $PBS_O_WORKDIR/wham_p2.csh
20 time /users/software/mpich_ssh/bin/mpirun -machinefile $PBS_NODEFILE -np 16 ./opt.csh
22 set DATA=`date +%Y-%m-%d-%H%M%S`
26 #mail -s "Scheraga - wyniki dla single-test sa dostepne" lightnir@gmail.com