PBS for ORCA
test
1#!/bin/bash
2
3#PBS -N opt
4#PBS -l nodes=1:ppn=20
5#PBS -l walltime=999:00:00
6#PBS -q n56
7#PBS -r n
8#PBS -e err
9#PBS -o out
10
11export OMP_NUM_THREADS=1
12
13JOBNAME=test.inp
14OUTPUTNAME=test.out
15
16echo Time is `date`
17echo Working dir is $PBS_O_WORKDIR
18cd $PBS_O_WORKDIR
19
20NPROCS=`wc -l < ${PBS_NODEFILE}`
21N_NODE=`uniq ${PBS_NODEFILE}|wc -l`
22
23echo This job has allocated ${N_NODE} nodes with ${NPROCS} processors
24echo Running on host `hostname`
25echo This jobs runs on the following processors:
26echo "**Start"
27
28echo $PBS_O_WORKDIR > work.txt
29echo ${PBS_NODEFILE} > nodefile.txt
30echo $NPROCS > cpucore.txt
31echo $N_NODE > node.txt
32
33
34source ~/run_software_bashrc/before_run_orca504.sh
35
36mpirun -np ${NPROCS} orca $JOBNAME > $OUTPUTNAME
37
38echo "**Finished!"