QUANTUM ESPRESSO
===================================

Following version is available.

.. csv-table:: Large-scale Parallel Computing Server
   :header: "version", "module","execution queue"
   :widths: 20, 79, 1

   "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

.. csv-table:: Accelerator server
   :header: "version", "module","execution queue"
   :widths: 20, 79, 1

   "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

.. code-block :: none

   #!/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

.. code-block :: none

   #!/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

.. code-block :: none

   #!/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

.. code-block :: none

   #!/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