VASP: Difference between revisions

VASP (view source)

Revision as of 08:36, 14 January 2022

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Aroudgar

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 == Building VASP yourself == <!--T:12-->
-<!--T:13-->
-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 === <!--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-5.4.4, 6.1.2 and 6.2.1 in your home directory on all clusters operated by computecanada except niagara using one of the following [[EasyBuild]] commands respectively.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 --sourcepath=SOURCEPATH </code>
 <!--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 --sourcepath=SOURCEPATH </code>
 <!--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 --sourcepath=SOURCEPATH </code>
 <!--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]].
+where SOURCEPATH is the path to the VASP source file. 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. You may download the source code from the [https://www.vasp.at/ VASP website]. 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]].
+Alternatively to build a custom versions of vasp please see [[Installing software in your home directory]] and [http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP Installing VASP].
 <!--T:14-->
 [[Category:Software]]
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