5.15. QUANTUM ESPRESSO¶
Following version is available.
version |
module |
execution queue |
|---|---|---|
7.4.1 |
/work/app/QUANTUM_ESPRESSO/qe-7.4.1_cpu/bin/pw.x |
P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001 |
Attention
Execute following command in advance.
module load oneapi/2025.0.1
version |
module |
execution queue |
|---|---|---|
7.4.1 |
/work/app/QUANTUM_ESPRESSO/qe-7.4.1_gpu/bin/pw.x |
A_002 CA_001 DA_002 |
Attention
Execute following command in advance.
module load nvhpc/25.3
Job Submission Script
・Large-scale Parallel Computing Server
#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname
module load oneapi/2025.0.1 2> /dev/null
cd ${PBS_O_WORKDIR}
mpirun [ -np MPI total tasks ] [ -ppn MPI tasks per node ] /work/app/QUANTUM_ESPRESSO/qe-7.4.1_cpu/bin/pw.x < input file > output file 2> error file
・Accelerator server
#!/bin/sh
#PBS -l select=1[:ncpus=number of CPUs][:ngpus=number of GPUs]
#PBS -q CA_001
#PBS -N jobname
module load nvhpc/25.3 2> /dev/null
cd ${PBS_O_WORKDIR}
mpirun [ -np MPI total tasks ] [ -N MPI tasks per node ] -hostfile $PBS_NODEFILE -x LD_LIBRARY_PATH -x HCOLL_MAIN_IB=all /work/app/QUANTUM_ESPRESSO/qe-7.4.1_gpu/bin/pw.x < input file > output file 2> error file
Example
・Large-scale Parallel Computing Server
#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N espresso
module load oneapi/2025.0.1 2> /dev/null
cd ${PBS_O_WORKDIR}
mpirun -np 112 -ppn 112 /work/app/QUANTUM_ESPRESSO/qe-7.4.1_cpu/bin/pw.x < cluster4.in > qe.out 2> pe.err
・Accelerator server
#!/bin/sh
#PBS -l select=1:ncpus=2:ngpus=2
#PBS -q CA_001
#PBS -N espresso
module load nvhpc/25.3 2> /dev/null
cd ${PBS_O_WORKDIR}
mpirun -np 2 -N 2 -hostfile $PBS_NODEFILE -x LD_LIBRARY_PATH -x HCOLL_MAIN_IB=all /work/app/QUANTUM_ESPRESSO/qe-7.4.1_gpu/bin/pw.x < cluster4.in > qe.out 2> pe.err