{"id":8352,"date":"2024-10-14T19:06:52","date_gmt":"2024-10-14T18:06:52","guid":{"rendered":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=8352"},"modified":"2024-10-14T19:07:36","modified_gmt":"2024-10-14T18:07:36","slug":"critic2","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/critic2\/","title":{"rendered":"Critic2"},"content":{"rendered":"<h2>Overview<\/h2>\n<p><strong>Critic2<\/strong> is a program for the analysis of quantum mechanical calculation results in molecules and periodic solids.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>Critic2 is distributed under the GNU\/GPL v3 license.<br \/>\nPlease visit <a href=\"https:\/\/aoterodelaroza.github.io\/critic2\/\">https:\/\/aoterodelaroza.github.io\/critic2\/<\/a> to see Citation and Copyright details.<\/p>\n<h2>Set up procedure<\/h2>\n<p>To use Critic2 load the following modulefile:<\/p>\n<pre>\r\nmodule load apps\/gcc\/critic2\/1.2\r\n<\/pre>\n<p>The above modulefile will automatically load additional appropriate modulefiles.<\/p>\n<h2>Running the application<\/h2>\n<p>Please do not run Critic2 on the login node. You must submit all work to batch.<\/p>\n<h2>Serial job<\/h2>\n<p>An example serial batch submission script that will read a file named <code>cubicBN.cri<\/code> and produce <code>cubicBN.cro<\/code> in the current directory:<\/p>\n<pre>\r\n#!\/bin\/bash --login\r\n#$ -cwd\r\nexport OMP_NUM_THREADS=1\r\n\r\nmodule load apps\/gcc\/critic2\/1.2\r\n\r\ncritic2 < cubicBN.cri > cubicBN.cro\r\n<\/pre>\n<p>Submit with the command: <code>qsub <em>scriptname<\/em><\/code> where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<h2>Parallel job<\/h2>\n<h3>Single node multi-threaded parallel job<\/h3>\n<p>An example parallel batch submission script that will read a file named <code>cubicBN.cri<\/code> and produce <code>cubicBN.cro<\/code> in the current directory:<\/p>\n<pre>\r\n#!\/bin\/bash --login\r\n#$ -cwd\r\n#$ -pe smp.pe 8                   # Use 8 cores on a single node. Range 2-32\r\nexport OMP_NUM_THREADS=$NSLOTS\r\n\r\nmodule load apps\/gcc\/critic2\/1.2\r\n\r\ncritic2 < cubicBN.cri > cubicBN.cro\r\n<\/pre>\n<p>Submit with the command <code>qsub <em>scriptname<\/em><\/code> where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<h2>Further info<\/h2>\n<ul>\n<li><a href=\"https:\/\/aoterodelaroza.github.io\/critic2\/\">Critic2 web pages<\/a><\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>None at this time.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Overview Critic2 is a program for the analysis of quantum mechanical calculation results in molecules and periodic solids. Restrictions on use Critic2 is distributed under the GNU\/GPL v3 license. Please visit https:\/\/aoterodelaroza.github.io\/critic2\/ to see Citation and Copyright details. Set up procedure To use Critic2 load the following modulefile: module load apps\/gcc\/critic2\/1.2 The above modulefile will automatically load additional appropriate modulefiles. Running the application Please do not run Critic2 on the login node. You must submit.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/critic2\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":21,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-8352","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/8352","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\/21"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=8352"}],"version-history":[{"count":7,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/8352\/revisions"}],"predecessor-version":[{"id":8363,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/8352\/revisions\/8363"}],"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=8352"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}