Bureaucrats, cc_docs_admin, cc_staff
2,915
edits
VASP: Difference between revisions
Jump to navigation
Jump to search
Marked this version for translation
(Marked this version for translation) |
|||
| Line 23: | Line 23: | ||
== Using prebuilt VASP == <!--T:6--> | == Using prebuilt VASP == <!--T:6--> | ||
<!--T:29--> | |||
Prebuilt VASP binary files have been installed only on Cedar and Graham. | Prebuilt VASP binary files have been installed only on Cedar and Graham. | ||
| Line 127: | Line 128: | ||
If you are licensed to use VASP you may download the source code from the [https://www.vasp.at/ VASP website] and build custom versions. See [[Installing software in your home directory]] and [http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP Installing VASP]. | If you are licensed to use VASP you may download the source code from the [https://www.vasp.at/ VASP website] and build custom versions. See [[Installing software in your home directory]] and [http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP Installing VASP]. | ||
=== Building VASP on Narval === | === Building VASP on Narval === <!--T:30--> | ||
<!--T:31--> | |||
If you are licensed to use VASP and have access to VASP source code, you can install VASP in your home directory using one of the following [[EasyBuild]] commands. | If you are licensed to use VASP and have access to VASP source code, you can install VASP in your home directory using one of the following [[EasyBuild]] commands. | ||
This will build VASP with the same two extensions (Transition State Tools and VASPsol) that it is prebuilt with on Cedar and Graham. | This will build VASP with the same two extensions (Transition State Tools and VASPsol) that it is prebuilt with on Cedar and Graham. | ||
<!--T:32--> | |||
<code> eb VASP-5.4.4-iimpi-2020a.eb </code> for VASP-5.4.4 | <code> eb VASP-5.4.4-iimpi-2020a.eb </code> for VASP-5.4.4 | ||
<!--T:33--> | |||
<code> eb VASP-6.1.2-iimpi-2020a.eb </code> for VASP-6.1.2 | <code> eb VASP-6.1.2-iimpi-2020a.eb </code> for VASP-6.1.2 | ||
<!--T:34--> | |||
<code> eb VASP-6.2.1-iimpi-2020a.eb </code> for VASP-6.2.1 | <code> eb VASP-6.2.1-iimpi-2020a.eb </code> for VASP-6.2.1 | ||
<!--T:35--> | |||
Run one of the above commands from the directory where the VASP source files are located. The source files for vasp-5.4.4, 6.1.2, and 6.2.1 are <code> vasp.5.4.4.pl2.tgz </code>, <code> vasp.6.1.2_patched.tgz </code> and <code> vasp.6.2.1.tgz </code> respectively. Running the command will take some time, perhaps more than an hour. Once it is done you will be able to load and run VASP using <code>module</code> commands just as explained above in [[VASP#Using_prebuilt_VASP|Using prebuilt VASP]]. | Run one of the above commands from the directory where the VASP source files are located. The source files for vasp-5.4.4, 6.1.2, and 6.2.1 are <code> vasp.5.4.4.pl2.tgz </code>, <code> vasp.6.1.2_patched.tgz </code> and <code> vasp.6.2.1.tgz </code> respectively. Running the command will take some time, perhaps more than an hour. Once it is done you will be able to load and run VASP using <code>module</code> commands just as explained above in [[VASP#Using_prebuilt_VASP|Using prebuilt VASP]]. | ||