VASP

The Vienna Ab initio Simulation Package (VASP) is a program for performing electronic structure calculation. It is commonly used in the physics and materials science communities.

Availability

Resource	Centre	Description
Abisko	HPC2N	capability resource of 153 TFLOPS with full bisectional infiniband interconnect
Akka	HPC2N	capability cluster resource of 54 TFLOPS with infiniband interconnect
Beda	C3SE	throughput cluster resource
Kappa	NSC	throughput cluster resource of 26 TFLOPS
Lindgren	PDC	Cray XE6 capability cluster with 305 TFLOPS peak performance
Matter	NSC	cluster resource of 37 TFLOPS dedicated to materials science
Triolith	NSC	Capability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree

In general, VASP can be built from the unmodified source code using Intel's Fortran compiler (for x86-64) or IBM's XL Fortran compiler (for PPC). Use of other compilers may require modification of the source code.

License

License: Requires license.

VASP is not a "free" software. A valid VASP license is required to be allowed to use it, even for centre provided installations. Access to the VASP source code is included in the license.

Experts

These experts have registered specific competence on this subject:

		Field	AE FTE	General activities
Diana Iusan (UPPMAX)	UPPMAX	Computational materials science Performance tuning	50	Compilation, performance optimization, and best practice usage of electronic structure codes.
Weine Olovsson (NSC)	NSC	Computational materials science	90	Application support, installation and help

Links

• Main web page. News about bug fixes and general information about VASP.
• VASP online manual. Find out what all those INCAR keyword means, what their default values are, etc. Reading is highly encouraged.
• The VASP forum. For discussing "tricks of the VASP-trade", which knobs to turn, why results look strange, etc. To be able to post questions, you have to be registered and you need a VASP license.
• Instructions for using VASP at PDC