{"id":2551,"date":"2019-03-07T14:32:25","date_gmt":"2019-03-07T14:32:25","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=2551"},"modified":"2025-09-10T10:47:14","modified_gmt":"2025-09-10T09:47:14","slug":"aimall","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/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 17.11.14 is installed on the CSF.<\/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.<\/p>\n<p>Load one of the following modulefiles:<\/p>\n<pre>\r\nmodule load apps\/binapps\/aimall\/19.02.13-nk\r\nmodule load apps\/binapps\/aimall\/17.11.14-nk\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>Serial 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 class=\"slurm\">\r\n#!\/bin\/bash --login\r\n\r\n#SBATCH -p serial            # Job will run in the serial partition\r\n#SBATCH -t 1-0               # Wallclock limit 1 day, Max permitted 7 days (7-0)\r\n\r\nmodule purge\r\nmodule load apps\/binapps\/aimall\/17.11.14\r\n\r\naimqb.ish -nogui 111propellane.wfn\r\n<\/pre>\n<p>Submit the jobscript using: <\/p>\n<pre class=\"slurm\">sbatch <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/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 class=\"slurm\">\r\n#!\/bin\/bash --login\r\n#SBATCH -p multicore\r\n#SBATCH -n 8          # $SLURM_NTASKS below automatically sets to the number requested here\r\n#SBATCH -t 1-0        # Wallclock limit 1 day, Max permitted 7 days (7-0\r\n\r\nmodule purge\r\nmodule load apps\/binapps\/aimall\/17.11.14\r\n\r\naimqb.ish -nogui -nproc=$SLURM_NTASKS 111propellane.wfn\r\n<\/pre>\n<p>Submit the jobscript using: <\/p>\n<pre class=\"slurm\">sbatch <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<h3>Interactive use<\/h3>\n<p>In order to use the GUI element to view files, users should use one of the interactive nodes.<\/p>\n<pre class=\"slurm\">\r\n# From the login node, start an interactive session on a compute node node\r\nsrun -p interactive -t 0-1 --pty bash\r\n                        #\r\n                        # A 1-hour timelimit (this is the maximum permitted)\r\n\r\nmodule purge\r\nmodule load apps\/binapps\/aimall\/17.11.14\r\n\r\naimstudio.ish nameOffile\r\n<\/pre>\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 17.11.14 is installed on the CSF. 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\/csf3\/software\/applications\/aimall\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2551","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2551","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=2551"}],"version-history":[{"count":17,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2551\/revisions"}],"predecessor-version":[{"id":10932,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2551\/revisions\/10932"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/86"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/media?parent=2551"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}