CPMD
===================================

Please contact our `center <https://www.sc.imr.tohoku.ac.jp/eng/contact.html>`_ if you would like to use CPMD.
 
Following version is available.

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

   "4.3", "/work/app/CPMD/CPMD-4.3/bin_intel/bin/cpmd.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


- Job Submission Script

.. 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 total tasks ][ -ppn MPI tasks per node ] /work/app/CPMD/CPMD-4.3/bin_intel/bin/cpmd.x input file > output file 2> error file

- Example

.. code-block :: none

   #!/bin/sh 
   #PBS -l select=1 
   #PBS -q P_030
   #PBS -N cpmd

   module load oneapi/2025.0.1 2> /dev/null

   cd ${PBS_O_WORKDIR}
      
   mpirun -np 112 -ppn 112 /work/app/CPMD/CPMD-4.3/bin_intel/bin/cpmd.x inp-1 > cpmd.out > cpmd.err