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 email@example.com (and copy firstname.lastname@example.org) requesting that they confirm your VASP license to NERSC staff at email@example.com in order to gain access to the VASP binaries at NERSC.
NERSC does not provide the VASP 4 modules anymore.
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. 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 VASP 5 binaries provided at NERSC.
We provide multiple VASP builds for users. To see what VASP modules are available:
cori$ module avail vasp
cori$ module avail vasp ------------------------- /usr/common/software/modulefiles -------------------------- vasp/5.4.1-hsw vasp/20170629-hsw vasp-tpc/5.4.1-hsw vasp/5.4.1-knl vasp/20170629-knl vasp-tpc/5.4.1-knl vasp/5.4.4-hsw(default) vasp/20171017-hsw vasp-tpc/5.4.4-hsw(default) vasp/5.4.4-knl vasp/20171017-knl vasp-tpc/5.4.4-knl vasp/20170323_NMAX_DEG=128-hsw vasp/20181030-hsw vasp-tpc/20170629-hsw vasp/20170323_NMAX_DEG=128-knl vasp/20181030-knl vasp-tpc/20170629-knl
Where the modules with "5.4.4" or "5.4.1" in their version strings are the builds of the pure MPI VASP codes, and the modules with "2018" or "2017" in their version strings are the builds of the hybrid MPI+OpenMP VASP codes. The vasp-tpc (tpc stands for third party codes) modules are the custom builds incorporating commonly used third party contributed codes, e.g., the VTST code from University of Texas at Austin, Wannier90, BEFF, VASPSol, etc.. The "knl" and "hsw" in the version strings indicate the modules are optimal builds for Cori KNL and Haswell, respectively. The current default on Cori is vasp/5.4.4-hsw (release date: April 17, 2017, with the latest patches). and you can access it by
cori$ module load vasp
cori$ module load vasp/20181030-knl
cori$ module show vasp/20181030-knl ------------------------------------------------------------------- /usr/common/software/modulefiles/vasp/20181030-knl: module load craype-hugepages2M module-whatis VASP: Vienna Ab-initio Simulation Package This is the vasp-knl development version (last commit 10/30/2018). Wannier90 v1.2 was enabled in the build. setenv PSEUDOPOTENTIAL_DIR /usr/common/software/vasp/pseudopotentials/5.3.5 setenv VDW_KERNAL_DIR /usr/common/software/vasp/vdw_kernal setenv NO_STOP_MESSAGE 1 setenv MPICH_NO_BUFFER_ALIAS_CHECK 1 setenv MKL_FAST_MEMORY_LIMIT 0 setenv OMP_STACKSIZE 256m setenv OMP_PROC_BIND spread setenv OMP_PLACES threads prepend-path PATH /usr/common/software/vasp/vtstscripts/3.1 prepend-path PATH /global/common/cori/software/vasp/20181030/knl/intel/bin -------------------------------------------------------------------
This vasp module adds the path to the VASP binaries to your search path, and also sets a few environment variables. Where
VDW_KERNAL_DIR are defined for the locations of the pseudopotential files and the
vdw_kernel.bindat file used in dispersion calculations. The OpenMP and MKL environment variables are set for optimal performance.
Each VASP module provides the three different binaries:
vasp_gam- gamma point only build
vasp_ncl- non-collinear spin
vasp_std- the standard kpoint binary
You need to choose an appropriate binary to run your job.
Running batch jobs¶
To run batch jobs, you need to prepare a job script (see samples below), and submit it to the batch system with the "sbatch" command. Assume the job script is named as run.slurm,
cori$ sbatch run.slurm
Please check the Queue Policy page for the available QOS's and their resource limits.
- A sample job script to run the Pure MPI VASP codes
#!/bin/bash #SBATCH -N 1 #SBATCH -C haswell #SBATCH -q regular #SBATCH -t 6:00:00 module load vasp srun -n32 -c2 --cpu_bind=cores vasp_std
- A sample job script to run the hybrid MPI+OpenMP VASP codes
#!/bin/bash #SBATCH -N 2 #SBATCH -C haswell #SBATCH -q regular #SBATCH -t 6:00:00 module load vasp/20181030-hsw export OMP_NUM_THREADS=4 # launching 1 task every 4 cores (8 CPUs) srun -n16 -c8 --cpu_bind=cores vasp_std
- A sample job scripts to run the Pure MPI VASP codes
#!/bin/bash #SBATCH -N 2 #SBATCH -C knl #SBATCH -q regular #SBATCH -t 6:00:00 module load vasp/5.4.4-knl srun -n128 -c4 --cpu_bind=cores vasp_std
- A sample job scripts to run the hybrid MPI+OpenMP VASP codes
#!/bin/bash #SBATCH -N 2 #SBATCH -C knl #SBATCH -q regular #SBATCH -t 6:00:00 module load vasp/20181030-knl export OMP_NUM_THREADS=4 # launching 1 task every 4 cores (16 CPUs) srun -n32 -c16 --cpu_bind=cores vasp_std
To run VASP interactively, you need to request a batch session using the "salloc" command, e.g., the following command requests one Cori Haswell node for one hour,
cori$ salloc -N 1 -q interactive -C haswell -t 1:00:00
When the batch session returns with a shell prompt, execute the following commands:
cori$ module load vasp cori$ srun -n32 -c2 --cpu-bind=cores vasp_std
cori$ salloc -N 2 -q interactive -C knl -t 4:00:00
The above command requests two KNL nodes for four hours. When the batch session returns with a shell prompt, execute the following commands:
cori$ module load vasp/20181030-knl cori$ export OMP_NUM_TRHEADS=4 cori$ srun -n32 -c16 --cpu-bind=cores vasp_std
- The interactive QOS allocates the requested nodes immediately or cancels your job in about 5 minutes (when no nodes are available). See the Queue Policy page for more info.
- Test your job using the interactive QOS before submitting a long running job.
If you need to build VASP by yourselves, use the makefiles available at the VASP installation directories. For example, the "makefile.include" file that we used to build the vasp/5.4.4-hsw module is available at,
module show`` to find the installation directory.