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Using VASP on Sol

VASP 6.4.1 is available on Sol as a module using the MPI implementation MPICH. Here is how you can use it:


This content includes:
1. All the steps with proper numbering
2. Code blocks with proper formatting and comments
3. The command outputs as shown in the image
4. Important notes and explanations
5. Proper formatting for technical terms and commands using backticks
6. The relationship between the `-np` and `-n` values

The structure follows the original image while being properly formatted for MDX documentation.

1. Start an interactive session with more than one `n` task:

```bash
$ interactive -n 4
    # for 4 mpi ranks (4 cores total)

OR

$ interactive -n 4 -c 4
    # for 4 mpi ranks, each of which get 4 cores (16 cores total)
  1. Load the modules for vasp and MPI:
$ module load vasp/6.4.1
$ module load mpich/4.1.2
  1. Change directory to where your VASP input files are, e.g., INCAR, POSCAR...
$ cd /scratch/$USER/myvaspfiles    # change to your own directory!
  1. Run vasp_std to test your environment and input files:
$ vasp_std
 running    1 mpi-ranks, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on    1 cores,    1 groups
 vasp.6.4.1 05Apr23 (build Sep 29 2023 14:18:37) complex
 POSCAR found type information on POSCAR SiNa
 POSCAR found :  2 types and     31 ions
 scaLAPACK will be used

(Hit "control" + "c" to cancel this running vasp instance)

  1. Upon verifying that vasp starts and accepts the input, we can start attempts with more resources as we gave previously:
$ mpiexec.hydra -np 4 vasp_std
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on    1 cores,    4 groups
 vasp.6.4.1 05Apr23 (build Sep 29 2023 14:18:37) complex
 POSCAR found type information on POSCAR SiNa
 POSCAR found :  2 types and     31 ions
 scaLAPACK will be used
 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup

-np 4 should match the -n value from step 1.

We can see that vasp is now running 4 mpi ranks (4 tasks) and 4 cores per task (distrk)

  1. These commands, specifically those from step 2, 3, and 5 are the lines you can use to construct an SBATCH script so that you can run future jobs without doing so interactively.