VASP 6
===================================

.. attention::

   VASP is available for users who have a license. If you have the license and want to use VASP, contact our `center <https://www.sc.imr.tohoku.ac.jp/eng/contact.html>`_ . After checking the license, VASP is ready for you.

Following version is available.  

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

   "VASP6.5.1 Standard version", "/work/app/VASP6/vasp.6.5.1_cpu/bin/vasp_std", "P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001"
   "VASP6.5.1 Gamma version", "/work/app/VASP6/vasp.6.5.1_cpu/bin/vasp_gam", "Same as above"
   "VASP6.5.1 non-collinear version", "/work/app/VASP6/vasp.6.5.1_cpu/bin/vasp_ncl", "Same as above"

.. attention::
  Execute following command in advance.

  module load oneapi/2023.2.0


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

   "VASP6.5.1 Standard version", "/work/app/VASP6/vasp.6.5.1_gpu/bin/vasp_std", "A_002 CA_001 DA_002"
   "VASP6.5.1 Gamma version", "/work/app/VASP6/vasp.6.5.1_gpu/bin/vasp_gam","same as above"
   "VASP6.5.1 non-collinear version", "/work/app/VASP6/vasp.6.5.1_gpu/bin/vasp_ncl", "same as above"

.. 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

   cd $PBS_O_WORKDIR

   module load oneapi/2023.2.0 2> /dev/null

   mpirun [ -np MPI total tasks ] [ -ppn MPI tasks per node ] /work/app/VASP6/vasp.6.5.1_cpu/bin/vasp_std > 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

   cd $PBS_O_WORKDIR

   module load nvhpc/25.3 2> /dev/null

   mpirun [ -np MPI total tasks ] [ -N MPI tasks per node ] -hostfile $PBS_NODEFILE -x LD_LIBRARY_PATH -x HCOLL_MAIN_IB=all /work/app/VASP6/vasp.6.5.1_gpu/bin/vasp_std > 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 vasp  
 
   cd $PBS_O_WORKDIR

   module load oneapi/2023.2.0 2> /dev/null
   
   mpirun -np 112 -ppn 112 /work/app/VASP6/vasp.6.5.1_cpu/bin/vasp_std > vasp.out 2> vasp.err

・Accelerator server

.. code-block :: none

   #!/bin/sh
   #PBS -l select=1:ncpus=2:ngpus=2
   #PBS -q CA_001
   #PBS -N vasp

   cd $PBS_O_WORKDIR

   module load nvhpc/25.3 2> /dev/null

   mpirun -np 2 -N 2 -hostfile $PBS_NODEFILE -x LD_LIBRARY_PATH -x HCOLL_MAIN_IB=all /work/app/VASP6/vasp.6.5.1_gpu/bin/vasp_std > vasp.out 2> vasp.err