CP2K
===================================

Following version is available.

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

   "2025.2", "/work/app/CP2K/cp2k-2025.2_cpu/exe/Linux-intel-xd220v/cp2k.psmp", "P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001"

.. attention::

   Execute following command in advance.

   module load oneapi/2024.2.1

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

   "2025.2", "/work/app/CP2K/cp2k-2025.2_gpu/exe/Linux-intel-xd670_cuda/cp2k.psmp", "A_002 CA_001 DA_002"

.. attention::

  Execute following command in advance.

  module load oneapi/2024.2.1

  module load cuda/12.8


- 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/2024.2.1 2> /dev/null

   cd ${PBS_O_WORKDIR}

   export CP2K_DATA_DIR=/work/app/CP2K/cp2k-2025.2_cpu/data
   . /work/app/CP2K/cp2k-2025.2_cpu/tools/toolchain/install/setup

   mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/CP2K/cp2k-2025.2_cpu/exe/Linux-intel-xd220v/cp2k.psmp 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][:mem=amount of memory]
   #PBS -q CA_001
   #PBS -N jobname

  module load oneapi/2024.2.1 2> /dev/null
  module load cuda/12.8 2> /dev/null

   cd ${PBS_O_WORKDIR}

   export CP2K_DATA_DIR=/work/app/CP2K/cp2k-2025.2_gpu/data
   . /work/app/CP2K/cp2k-2025.2_gpu/tools/toolchain/install/setup

   mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/CP2K/cp2k-2025.2_gpu/exe/Linux-intel-xd670_cuda/cp2k.psmp 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 cp2k 

   module load oneapi/2024.2.1 2> /dev/null
   
   cd ${PBS_O_WORKDIR}

   export CP2K_DATA_DIR=/work/app/CP2K/cp2k-2025.2_cpu/data
   . /work/app/CP2K/cp2k-2025.2_cpu/tools/toolchain/install/setup

   mpirun -np 112 -ppn 112 -hostfile $PBS_NODEFILE /work/app/CP2K/cp2k-2025.2_cpu/exe/Linux-intel-xd220v/cp2k.psmp input.inp > cp2k.out 2> cp2k.err

・Accelerator server

.. code-block :: none

   #!/bin/sh
   #PBS -l select=1:ncpus=16:ngpus=2:mem=160gb
   #PBS -q CA_001
   #PBS -N cp2k

  module load oneapi/2024.2.1 2> /dev/null
  module load cuda/12.8 2> /dev/null

   cd ${PBS_O_WORKDIR}
   
   export CP2K_DATA_DIR=/work/app/CP2K/cp2k-2025.2_gpu/data
   . /work/app/CP2K/cp2k-2025.2_gpu/tools/toolchain/install/setup

   mpirun -np 16 -ppn 16 -hostfile $PBS_NODEFILE /work/app/CP2K/cp2k-2025.2_gpu/exe/Linux-intel-xd670_cuda/cp2k.psmp input.inp > cp2k.out 2> cp2k.err