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VASP: Difference between revisions
make Building VASP on Narval a subsection of Building VASP yourself
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If you need a version of VASP that does not appear here, you can either build it yourself (see below) or [[Technical support | write to us]] and ask that it be built and installed. | If you need a version of VASP that does not appear here, you can either build it yourself (see below) or [[Technical support | write to us]] and ask that it be built and installed. | ||
== Vasp-GPU == <!--T:25--> | == Vasp-GPU == <!--T:25--> | ||
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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 === | |||
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. | |||
<code> eb VASP-5.4.4-iimpi-2020a.eb </code> for VASP-5.4.4 | |||
<code> eb VASP-6.1.2-iimpi-2020a.eb </code> for VASP-6.1.2 | |||
<code> eb VASP-6.2.1-iimpi-2020a.eb </code> for VASP-6.2.1 | |||
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 [https://docs.computecanada.ca/wiki/VASP#Using_prebuilt_VASP Using prebuilt VASP] | |||
== Example of a VASP job script == <!--T:15--> | == Example of a VASP job script == <!--T:15--> | ||