====== 老环境 pbs torque 调度使用 pwmat ======
* 作业脚本示例 1 node
#PBS -N tutorial_scf
#PBS -l nodes=1:ppn=4
#PBS -q batch
#PBS -l walltime=1000:00:00
ulimit -s unlimited
NPROCS=`wc -l < $PBS_NODEFILE`
cd $PBS_O_WORKDIR
mpirun -np ${NPROCS} PWmat | tee output
* 作业脚本示例 2 node
#!/bin/bash
#PBS -N pwmat_test
#PBS -l nodes=2:ppn=8
#PBS -l walltime=2:00:00
#PBS -q batch
#PBS -o PWmat.out
#PBS -e PWmat.err
ulimit -s unlimited
source /where/your/install/pwmat/pwmat.env #this line may vary according to where the PWmat installed
cd $PBS_O_WORKDIR
NP=`cat $PBS_NODEFILE | wc -l`
cat $PBS_NODEFILE < ./hosts
mpirun -np $NP --machinefile $PBS_NODEFILE PWmat | tee output
* 作业脚本示例 2 node指定 gn1, gn2 节点
#!/bin/bash
#PBS -N pwmat_test
#PBS -l nodes=gn1:ppn=4+gn2:ppn=4
#PBS -l walltime=2:00:00
#PBS -q batch
#PBS -o PWmat.out
#PBS -e PWmat.err
ulimit -s unlimited
source /where/your/install/pwmat/pwmat.env #this line may vary according to where the PWmat installed
cd $PBS_O_WORKDIR
NP=`cat $PBS_NODEFILE | wc -l`
cat $PBS_NODEFILE < ./hosts
mpirun -np $NP --machinefile $PBS_NODEFILE PWmat | tee output