VASP is a package for performing ab initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD step using efficient matrix diagonalization schemes and an efficient Pulay mixing.
VASP is available only to NERSC users who already have an existing VASP license. If you have a VASP license, send your license information to the VASP support at Vienna at firstname.lastname@example.org (and copy email@example.com) requesting that they confirm your VASP license to NERSC staff at firstname.lastname@example.org in order to gain access to the VASP binaries at NERSC.
VASP 5 requires a separate license. The VASP 4.6 users will not be automatically upgraded to VASP 5. You need to confirm your VASP 5 license separately.
It may take several business days from the date when your confirmation request is sent to the VASP support at Vienna to you actually gain the access to the VASP binaries provided at NERSC. If the confirmation takes longer than 5 business days update the initial email thread with the license information.
When your VASP license is confirmed, NERSC will add you to a unix file group:
vasp5 for VASP 5 and
vasp for VASP 4. You can check if you have the VASP access at NERSC or not by typing the
groups command. If you are in the
vasp5 file group, then you can access both VASP 5 and VASP 4; if you are in the
vasp file group, then you can access the VASP 4 only.
To see what versions of vasp are available:
nersc$ module avail vasp
The vasp modules generally define two important environment variables when loaded
VDW_KENRAL_DIR which are the locations of the pseudopotential inputs and the
vdw_kernel.bindat file used in dispersion calculations.
Where possible each version provides:
vasp_gam- gamma point only build
vasp_ncl- non-collinear spin
vasp_std- the standard binary
However, some older versions of the vasp module provide:
gvasp- gamma point only build
vasp_ncl- non-collinear spin
vasp- the standard binary
#!/bin/bash #SBATCH --qos=debug #SBATCH --time=00:30:00 #SBATCH --nodes=2 #SBATCH --tasks-per-node=24 module load vasp srun vasp_std
--constraint=haswell option is needed because Cori contains both Haswell and KNL nodes.
#!/bin/bash #SBATCH --qos=debug #SBATCH --time=00:30:00 #SBATCH --nodes=2 #SBATCH --tasks-per-node=32 #SBATCH --constraint=haswell module load vasp srun vasp_std
A different module is needed besides the default for the KNL optimized code.
The code will run with 66 MPI ranks per node. The final two cores will be dedicated to the operating system (
--core-spec=2) to improve efficiency.
#!/bin/bash #SBATCH --qos=debug #SBATCH --time=00:30:00 #SBATCH --nodes=2 #SBATCH --core-spec=2 #SBATCH --tasks-per-node=66 #SBATCH --constraint=knl module load vasp/5.4.4-knl srun vasp_std