DL_MONTE2<\/a> provides Monte Carlo simulation of condensed phases, via DL_POLY.<\/p>\n The primary objective of DL_Monte is to provide an alternate methodology for users of the DL_POLY program. As far as possible the input and commands are the same as those used in DL_POLY.<\/p>\n At present DL_MONTE is capable of Metropolis sampling only.<\/p>\n Version 2.0.6 is installed on the CSF and it was compiled with Intel 17. Whilst the software is free for academic usage there are limitations within the license agreement which must be strictly adhered to by users. All users who wish to use the software must request access to the ‘dlmonte’ unix group. A copy of the full license is available on the CSF in There is no access to the source code on the CSF.<\/p>\n To gain access to DL_MONTE please contact us<\/a> and confirm that your work will be in line with the above T&cs.<\/p>\n 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 inherit these settings<\/abbr>.<\/p>\n Load the following modulefiles:<\/p>\n Please do not run DL_MONTE on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n Change to the directory where you have the required input files, and where the application will run.<\/p>\n Create a batch submission script (which will load the modulefile in the jobscript), for example:<\/p>\n Submit the jobscript using: <\/p>\n where scriptname<\/em> is the name of your jobscript.<\/p>\n Change to the directory where you have the required input files, and where the application will run.<\/p>\n Create a batch submission script (which will load the modulefile in the jobscript), for example:<\/p>\n Submit the jobscript using: <\/p>\n where scriptname<\/em> is the name of your jobscript.<\/p>\n Overview DL_MONTE2 provides Monte Carlo simulation of condensed phases, via DL_POLY. The primary objective of DL_Monte is to provide an alternate methodology for users of the DL_POLY program. As far as possible the input and commands are the same as those used in DL_POLY. At present DL_MONTE is capable of Metropolis sampling only. Version 2.0.6 is installed on the CSF and it was compiled with Intel 17. Version 2.07 is installed on the CSF and.. Read more »<\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2413","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2413","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\/3"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=2413"}],"version-history":[{"count":11,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2413\/revisions"}],"predecessor-version":[{"id":10398,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/2413\/revisions\/10398"}],"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=2413"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\nVersion 2.07 is installed on the CSF and it was compiled with Intel 19.1.<\/p>\nRestrictions on use<\/h2>\n
$DL_MONTE_HOME\/doc\/DL_MONTE_licence.pdf<\/code>. Important points to note are:<\/p>\n\n
Set up procedure<\/h2>\n
\r\nmodule load apps\/intel-19.1\/dl_monte2\/2.07\r\nmodule load apps\/intel-17.0\/dl_monte2\/2.0.6\r\n<\/pre>\n
Running the application<\/h2>\n
Serial batch job submission<\/h3>\n
\r\n#!\/bin\/bash --login\r\n#$ -cwd # Job will run from the current directory\r\n # NO -V line - we load modulefiles in the jobscript\r\n\r\nmodule load apps\/intel-17.0\/dl_monte2\/2.0.6\r\n\r\nDLMONTE-SRL.X\r\n<\/pre>\n
qsub scriptname<\/em><\/pre>\n
Parallel batch job submission<\/h3>\n
\r\n#!\/bin\/bash --login\r\n#$ -cwd # Job will run from the current directory\r\n#$ -smp.pe 4\r\n # NO -V line - we load modulefiles in the jobscript\r\n\r\nmodule load apps\/intel-17.0\/dl_monte2\/2.0.6\r\n\r\nmpirun -np $NSLOTS DLMONTE-PRL.X\r\n\r\n<\/pre>\n
qsub scriptname<\/em><\/pre>\n
Further Info<\/h2>\n
\n
$DLMONTE_HOME\/doc\/DL_MONTE-2.02-Manual.pdf<\/code> which can be read using evince<\/code>.<\/li>\n$DLMONTE_HOME\/doc\/DL_MONTE-2_Coding_Guide.pdf<\/code>, use evince<\/code>
\nfor viewing<\/p>\n