POLYRATE is an application for calculating chemical reaction rates of polyatomics.<\/p>\n
Version 2008 of POLYRATE has been installed with Intel compiler version 11.1, without the optional VTST for barrier-less association reaction with variable reaction coordinate and multifaceted dividing surface.<\/p>\n
POLYRATE is a licensed application as described here<\/a>. If you are covered by an appropriate license please email its-ri-team@manchester.ac.uk to find out how to get access to POLYRATE.<\/p>\n Before using POLYRATE load the module apps\/intel-11.1\/polyrate\/2008, i.e. enter<\/p>\n Before using POLYRATE load the appropriate module as described above. POLYRATE executables are serial, and should not be submitted using the mpirun or mpiexec command.<\/p>\n 1. An example batch submission script to run the executable polyrate2008.ho2.serial.exe:<\/p>\n 2. Submit with the command: POLYRATE website<\/a><\/p>\n None at this time.<\/p>\n","protected":false},"excerpt":{"rendered":" Overview POLYRATE is an application for calculating chemical reaction rates of polyatomics. Version 2008 of POLYRATE has been installed with Intel compiler version 11.1, without the optional VTST for barrier-less association reaction with variable reaction coordinate and multifaceted dividing surface. Restrictions on use POLYRATE is a licensed application as described here. If you are covered by an appropriate license please email its-ri-team@manchester.ac.uk to find out how to get access to POLYRATE. Set up procedure Before.. Read more »<\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"open","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-372","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/372","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=372"}],"version-history":[{"count":1,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/372\/revisions"}],"predecessor-version":[{"id":373,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/372\/revisions\/373"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/31"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/media?parent=372"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}Set up procedure<\/h2>\n
module load apps\/intel-11.1\/polyrate\/2008<\/pre>\n
Running the application<\/h2>\n
Serial batch job submission<\/h3>\n
\r\n### SGE Job Stuff\r\n#$ -cwd\r\n#$ -V\r\n\r\npolyrate2008.ho2.serial.exe\r\n<\/pre>\n
qsub scriptname<\/code><\/p>\nFurther info<\/h2>\n
Updates<\/h2>\n