MOPAC is a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions.<\/p>\n
Version 2016-18.08 is available as of 17th Aug 2018. Previously installed 2012 & 2016 versions no longer work.<\/p>\n
All users must agree to abide by the MOPAC End User Agreement<\/a>.<\/p>\n MOPAC is for academic, not for profit use only.<\/p>\n All users must cite their use of the software in publications. The correct citation to use is given at the start of the output file of every job.<\/p>\n You must be in the To access the software you must first load the modulefile:<\/p>\n Please do not run MOPAC on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n Make sure you have the modulefile loaded then create a batch submission script, for example:<\/p>\n where mydataset<\/em> is replaced with the name of your Submit the jobscript using:<\/p>\n where scriptname<\/em> is the name of your jobscript.<\/p>\n MOPAC2016 can run in threaded mode; see the documentation<\/a>. E.g. for eight threads:<\/p>\n Unfortunately the 32 bit version cannot take advantage of GPUS. The 64 bit version which can is incompatible with the CSF.<\/p>\n 7 Aug 2017 – Version 2016-64bit-17.210 installed.<\/p>\n","protected":false},"excerpt":{"rendered":" Overview MOPAC is a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions. Version 2016-18.08 is available as of 17th Aug 2018. Previously installed 2012 & 2016 versions no longer work. Restrictions on use All users must agree to abide by the MOPAC End User Agreement. MOPAC is for academic, not for profit use only. All users must cite their use of the software in publications. The correct.. 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-1807","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/1807","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=1807"}],"version-history":[{"count":16,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/1807\/revisions"}],"predecessor-version":[{"id":4843,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/1807\/revisions\/4843"}],"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=1807"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}mopac<\/code> group to access it. Please email its-ri-team@manchester.ac.uk<\/a> to be added to the group.<\/p>\nSet up procedure<\/h2>\n
module load apps\/binapps\/mopac\/2016-64bit-18.08\r\n<\/pre>\n
Running the application<\/h2>\n
Serial batch job submission<\/h3>\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\nMOPAC2016.exe mydataset\r\n<\/pre>\n
.mop<\/code>, .arc<\/code>, or .dat<\/code> without the suffix.<\/p>\nqsub scriptname<\/em><\/pre>\n
Parallel batch job submission<\/h3>\n
#!\/bin\/bash\r\n#$ -S \/bin\/bash -cwd -V\r\n#$ -pe smp.pe 8\r\n\r\nexport OMP_NUM_THREADS=$NSLOTS \r\nMOPAC2016.exe mydataset\r\n<\/pre>\n
MOPAC2016 on GPUs<\/h3>\n
Further info<\/h2>\n
\n
Updates<\/h2>\n