{"id":1304,"date":"2024-07-25T15:52:03","date_gmt":"2024-07-25T14:52:03","guid":{"rendered":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/?page_id=1304"},"modified":"2024-07-25T15:57:31","modified_gmt":"2024-07-25T14:57:31","slug":"aimall","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/software\/applications\/aimall\/","title":{"rendered":"AIMALL"},"content":{"rendered":"<h2>Overview<\/h2>\n<p><a href=\"http:\/\/aim.tkgristmill.com\/\">AIMall<\/a> is a program for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems &#8211; starting from molecular wavefunction data.<\/p>\n<p>Version 19.02.13 is installed on the CSF4.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>This software is restricted to members of Prof. Nik kaltsoyannis&#8217; group. All requests to be added to the <code>aimall-nk<\/code> unix group which controls access must be approved by him.<\/p>\n<h2>Set up procedure<\/h2>\n<p>We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job <abbr title=\"add '#$ -V' to your jobscript\">inherit these settings<\/abbr>.<\/p>\n<h3>Pre-requisite<\/h3>\n<p>Load the following module file<\/p>\n<pre>\r\nmodule load rhel\r\n<\/pre>\n<p>Load the following module file:<\/p>\n<pre>\r\nmodule load apps\/binapps\/aimall\/19.02.13-nk\r\n\r\n<\/pre>\n<h2>Running the application<\/h2>\n<p>Please do not run AIMall on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n<h3>Parallel batch job submission<\/h3>\n<p>Ensure that your input files are in the directory from which you wish to run your job.<\/p>\n<p>Create a batch submission script (which will load the modulefile in the jobscript) in the same directory, for example:<\/p>\n<pre>\r\n#!\/bin\/bash --login\r\n\r\n#SBATCH -p multicore\r\n#SBATCH -n 8\r\n\r\n\r\n# Load your required version\r\n\r\nmodule load rhel apps\/binapps\/aimall\/19.02.13-nk\r\n\r\n\r\naimqb.ish -nogui -nproc=$SLURM_NTASKS 111propellane.wfn\r\n<\/pre>\n<p>Submit the jobscript using: <\/p>\n<pre>sbatch<em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<h2>Further info<\/h2>\n<ul>\n<li><a href=\"http:\/\/aim.tkgristmill.com\/\">AIMall website<\/a><\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>None.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Overview AIMall is a program for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems &#8211; starting from molecular wavefunction data. Version 19.02.13 is installed on the CSF4. Restrictions on use This software is restricted to members of Prof. Nik kaltsoyannis&#8217; group. All requests to be added to the aimall-nk unix group which controls access must be approved by him. Set up procedure We now recommend loading modulefiles within.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/software\/applications\/aimall\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":8,"featured_media":0,"parent":49,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1304","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/1304","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/users\/8"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/comments?post=1304"}],"version-history":[{"count":5,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/1304\/revisions"}],"predecessor-version":[{"id":1310,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/1304\/revisions\/1310"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/pages\/49"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf4\/wp-json\/wp\/v2\/media?parent=1304"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}