Difference between revisions of "VASP"
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| − | + | {{software info | |
| − | + | |description=electronic structure calculation | |
| − | + | |license=requires license | |
| − | + | |fields=Computational materials science; Computational chemistry | |
| + | }} | ||
| + | The Vienna Ab initio Simulation Package ({{PAGENAME}}) is a program for performing {{#show: {{PAGENAME}} |?description}}. It is commonly used in the physics and materials science communities. | ||
| − | + | == Availability == | |
| + | {{list resources for software}} | ||
| − | + | In general, {{PAGENAME}} 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 == | ||
| + | {{show license}} | ||
| + | |||
| + | {{PAGENAME}} is not a "free" software. A valid {{PAGENAME}} license is required to be allowed to use it, even for centre provided installations. Access to the {{PAGENAME}} source code is included in the license. | ||
| + | |||
| + | == Experts == | ||
| + | {{list experts}} | ||
== Links == | == Links == | ||
* [http://cms.mpi.univie.ac.at/marsweb Main web page]. News about bug fixes and general information about VASP. | * [http://cms.mpi.univie.ac.at/marsweb Main web page]. News about bug fixes and general information about VASP. | ||
| − | * [http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html VASP online manual]. Find out what all those INCAR keyword means, what their default values are, etc. | + | * [http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html VASP online manual]. Find out what all those INCAR keyword means, what their default values are, etc. Reading is '''highly encouraged'''. |
* [http://cms.mpi.univie.ac.at/vasp-forum/forum.php 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. | * [http://cms.mpi.univie.ac.at/vasp-forum/forum.php 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. | ||
| + | * [http://www.pdc.kth.se/resources/software/installed-software/restricted-software/vasp/user-information Instructions for using VASP at PDC] | ||
Latest revision as of 14:31, 13 September 2011
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.
Contents
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
