Quantum Espresso

直接使用Singularity

例：使用qe7.1版本，输入文件为当前目录下的FeO_test.in，申请1个GPU提交到723090ib队列，使用pw.x

#BSUB -J FeO_test
#BSUB -q 723090ib
#BSUB -gpu num=1

module load singularity/latest

export OMP_NUM_THREADS="$LSB_DJOB_NUMPROC"
SINGULARITY="singularity run --nv /fs00/software/singularity-images/ngc_quantum_espresso_qe-7.1.sif"
${SINGULARITY} pw.x < FeO_test.in > FeO_test.out