{"id":2808,"date":"2016-01-07T15:33:10","date_gmt":"2016-01-07T15:33:10","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/?page_id=2808"},"modified":"2018-02-14T14:04:14","modified_gmt":"2018-02-14T14:04:14","slug":"v535","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/vasp\/v535\/","title":{"rendered":"VASP version 5.3.5"},"content":{"rendered":"<h2>Restrictions on use<\/h2>\n<ul>\n<li>Only users from a Research Group that have purchased a license for VASP may use the software.<\/li>\n<li>The software cannot be accessed unless you are added to the <code>vasp53<\/code> unix group.<\/li>\n<li>All access must be authorised by the license holder.<\/li>\n<li>All users must be registered against the correct license with the VASP code developers in Vienna. Maximum 6 users per license.<\/li>\n<li>Visitors and collaborators from other organisations are not permitted to access the software.<\/li>\n<\/ul>\n<h2>Set up procedure<\/h2>\n<p>To access the software you must first load the appropriate modulefile. For single node jobs of 1 to 24 cores:<\/p>\n<pre>\r\nmodule load apps\/intel-14.0\/vasp\/5.3.5\r\n<\/pre>\n<p>For multi-node jobs of 48 cores or more in multiples of 24:<\/p>\n<pre>\r\nmodule load apps\/intel-14.0\/vasp\/5.3.5-ib\r\n<\/pre>\n<h2>Running the application<\/h2>\n<p>Please do not run VASP on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n<h3>Serial batch job submission<\/h3>\n<ol>\n<li>Make sure you have the modulefile loaded. <\/li>\n<li>Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR). <\/li>\n<li>Create a batch submission script, for example:\n<pre>\r\n#!\/bin\/bash\r\n#$ -S \/bin\/bash\r\n#$ -cwd             # Job will run from the current directory\r\n#$ -V               # Job will inherit current environment settings\r\n\r\nvasp-serial\r\n<\/pre>\n<\/li>\n<li>Submit the jobscript using:\n<pre>qsub <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/li>\n<\/ol>\n<h3>Parallel batch job submission &#8211; 2 to 24 cores &#8211; single compute node<\/h3>\n<ol>\n<li>Make sure you have the modulefile loaded. <\/li>\n<li>Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR). <\/li>\n<li>Create a batch submission script, for example:\n<pre>\r\n#!\/bin\/bash\r\n#$ -S \/bin\/bash\r\n#$ -cwd             # Job will run from the current directory\r\n#$ -V               # Job will inherit current environment settings\r\n#$ -pe smp.pe 4\r\n\r\nmpirun -n $NSLOTS vasp-par\r\n<\/pre>\n<p>where <code>$NSLOTS<\/code> automatically picks up the number of cores requested on the <code>-pe<\/code>line<\/li>\n<li>Submit the jobscript using:\n<pre>qsub <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/li>\n<\/ol>\n<h3>Parallel batch job submission &#8211; 48 or more cores in multiple of 24 &#8211; multiple compute nodes<\/h3>\n<ol>\n<li>Make sure you have the modulefile for multi-node jobs loaded. <\/li>\n<li>Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR). <\/li>\n<li>Create a batch submission script, for example:\n<pre>\r\n#!\/bin\/bash\r\n#$ -S \/bin\/bash\r\n#$ -cwd                  # Job will run from the current directory\r\n#$ -V                    # Job will inherit current environment settings\r\n#$ -pe orte-24-ib.pe 48  # Minimum is 48 cores, must be a multiple of 24\r\n\r\nmpirun -n $NSLOTS vasp-par\r\n<\/pre>\n<p>where <code>$NSLOTS<\/code> automatically picks up the number of cores requested on the <code>-pe<\/code>line<\/li>\n<\/li>\n<li>Submit the jobscript using:\n<pre>qsub <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/li>\n<\/ol>\n<h2>Vasp Transition State Tools (VTST)<\/h2>\n<p><a href=\"http:\/\/theory.cm.utexas.edu\/vtsttools\/\">VTST<\/a> has been made available. To access load the 5.3.5 modulefile as usual, but use these executable names:<\/p>\n<pre>\r\nvasp-serial-vtst\r\nvasp-par-vtst\r\n<\/pre>\n<p>Please note that these tools are untested.<\/p>\n<h2>Further info<\/h2>\n<ul>\n<li><a href=\"http:\/\/www.vasp.at\/\">VASP website<\/a>and <a href=\"http:\/\/www.vasp.at\/index.php\/documentation\">documentation<\/a>.<\/li>\n<li>The documentation is also available on the CSF via the command:\n<pre>\r\nevince $VASP_HOME\/doc\/vasp.pdf\r\n<\/pre>\n<li>The Pseudopotentials are in the install, see: <code>ls -l $VASP_HOME\/pseudopotentials<\/code><\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>Re-compiled with &#8211; VTST December 2015.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Restrictions on use Only users from a Research Group that have purchased a license for VASP may use the software. The software cannot be accessed unless you are added to the vasp53 unix group. All access must be authorised by the license holder. All users must be registered against the correct license with the VASP code developers in Vienna. Maximum 6 users per license. Visitors and collaborators from other organisations are not permitted to access.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/software\/applications\/vasp\/v535\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":1893,"menu_order":0,"comment_status":"open","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2808","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/2808","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=2808"}],"version-history":[{"count":8,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/2808\/revisions"}],"predecessor-version":[{"id":4418,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/2808\/revisions\/4418"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/1893"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/media?parent=2808"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}