VASP

Description: 

VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

Version: 

5.2.11

4.6.36

Usage: 

soft add +vasp or
add the key @vasp5 to your ~/.soft file, and then type "resoft". This
will add two VASP 5 executables to your path:

vasp5 - Standard VASP5 build
vasp5-gamma - Gamma-point only build of VASP5

In your job script, you can then run the appropriate one using
"mpiexec", eg:

# ...
cd $PBS_O_WORKDIR
mpiexec vasp5

VASP 5.2.11 and VASP 4.6.36 were compiled using the Intel-11.1 compilers and uses the Intel MKL libraries for a BLAS. As long as you run VASP with the "vasprun" that is included with the "+vasp-5.2.11" keyword, no further modification of your Softenv is necessary. VASP 5.2.11 can coexist with other MPICH compilers/libraries in your environment.
Running on Fusion:

• In order to run VASP, you can simply execute the "vasprun" command. This script has the correct MPICH libraries included in the environment. It also starts VASP up with the appropriate number of processors, according to your PBS environment variables.
• If you need an example PBS script to run VASP, see /soft/apps/packages/vasp-4.6.25/script/vasp-test on Fusion.
General notes:
• VASP is subject to license conditions that restrict it's use. You need a VASP license to become a member of the "vasp46" unix group in order to use VASP on Fusion. Please email consult@lcrc.anl.gov if you are interested in using VASP on Fusion.
• If you are running a calculation with only the gamma-point in your “integration” over reciprocal space, you can save a factor of two in elapsed time by using the gamma-point only version of VASP.
• The RMM-DIIS iterative matrix diagonalization algorithm (ALGO = Very_Fast) will give the best parallel performance.
• The parallel performance of VASP is very sensitive to the NPAR parameter on Fusion. You can improve performance by factor of two (or more) by using an optimum value of NPAR. Our tests with the medium Teragrid benchmark indicate that NPAR should be half the number of nodes for optimal performance.
• The LPLANE input variable should be set to “.FALSE.” for best performance.
• VASP 4.6.36 is faster than VAPS.5.2.11. If you don’t need the advanced features of VASP 5.2.11, you might consider using VASP.4.6.36.
Useful Tools:
• Vasp Data Viewer - A user recommended visualization tool for Windows.
• P4VASP - Another user recommend viz tool for VASP. This has been installed on Fusion but we are currently sorting out a few bugs in the code. Please email consult@lcrc.anl.gov if you are interested in using P4VASP.
• VESTA is a free crystal structure viewer and builder which can read and write POSCAR and CONTCAR files. VESTA can also visualize 3D data such are charge densities, potentials and orbitals from CHG, CHGCAR, PARCHG, LOCPOT and ELFCAR files from VASP. Note that POSCAR and CONTCAR files for VASP.5.2.* can contain the element names on line 6, followed by the number of atoms for each element on line 7. This undocumented feature of VASP.5.2.* facilitates the input of coordinates and elements into VESTA.
• RINGS can extract pair distribution functions, mean square displacements and other properties from the trajectory files generated by VASP molecular dynamics runs.
• Graeme Henkelman's group, at UT Austin, maintain the TST tools for VASP. These tools provide methods for finding saddle points, evaluating transition state theory (TST) rate constants and Bader charge analysis with VASP.
• VMD can be used to visualize structures and trajectories from the VASP xml file. See http://www.uni-due.de/~hp0058/?file=vmdplugins.html&lang=en for more details.
Software Type: 
Chemistry Applications
Summary: 
VAMP/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 VAMP/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.
Status: 
Installed and Supported
Licenced, restricted use; see notes