DL_MONTE 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
\nDL_POLY program. As far as possible the input and commands are the same as those used in
\nDL_POLY. <\/p>\n
At present DL_MONTE is capable of Metropolis sampling only.<\/p>\n
Version 1.00 is installed and it was compiled with Intel Fortran 12.0.5 and openmpi 1.6.<\/p>\n
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 DL_MONTE cannot<\/em> be run in serial (i.e. on a single core).<\/p>\n To run DL_MONTE on 2 to 24 cores – a single compute node, you need to load the DL_MONTE modulefile:<\/p>\n If you wish to run jobs of 48 cores or more (using multuples of 24 cores) then please load the DL_MONTE infiniband modulefile:<\/p>\n Note that the modulefiles load some Intel compilers and MPI. When you unload the DL_MONTE modulefile it will also unload the others, and these may be required by other applications you are using from the same login session.<\/p>\n DL_MONTE is an MPI application – there is no serial version.<\/p>\n Make sure you have the correct modulefile loaded. Change to the directory where you have the required input files, and where the application will run.<\/p>\n You can then write a batch submission script eg<\/p>\n and submit it to the batch queues using You should experiment with the number of cores required to determine the optimum number for your<\/em> data set. Simply requesting more cores may not may the code run any faster but may increase your wait time in the batch queue.<\/p>\n Large parallel jobs can be run by requesting multiple 24-core nodes. The minimum number of nodes is 2 (i.e., 48 cores). The number of cores requested must be a multiple of 24.<\/p>\n Make sure you have the InfiniBand version of the modulefile loaded (see above)<\/p>\n Change to the directory where you have the required input files e.g. CONTROL, FIELD, and where the application will run.<\/p>\n You can then write a batch submission script eg:<\/p>\n Jobs in the orte-24-ib.pe must be 48 cores or more and a multiple of 24.<\/p>\n Version 1.00 installed 07 Feb 2014.<\/p>\n Access to unknown version removed 07 Feb 2014.<\/p>\n","protected":false},"excerpt":{"rendered":" Overview DL_MONTE 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 1.00 is installed and it was compiled with Intel Fortran 12.0.5 and openmpi 1.6. Restrictions on use Whilst the software is.. 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-131","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/131","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=131"}],"version-history":[{"count":17,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/131\/revisions"}],"predecessor-version":[{"id":3879,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/131\/revisions\/3879"}],"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=131"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}$DLMONTE_HOME\/DL_MONTE_licence.pdf<\/code>. Important points to note are:<\/p>\n\n
Set up procedure<\/h2>\n
\r\nmodule load apps\/intel-12.0.5\/dl_monte\/1.00\r\n<\/pre>\n
\r\nmodule load apps\/intel-12.0.5\/dl_monte\/1.00-ib\r\n<\/pre>\n
Running the application<\/h2>\n
Parallel batch job submission – non-Infinband, 2 to 24 cores<\/h3>\n
\r\n#!\/bin\/bash\r\n#$ -cwd\r\n#$ -V\r\n#$ -pe smp.pe 2 # Number of cores (max is 24)\r\n\r\n## $NSLOTS is automatically set to the number of cores given above\r\n\r\nmpiexec -np $NSLOTS DLMONTE.X\r\n<\/pre>\n
qsub batchscript<\/em><\/code> (replacing batchscript<\/em> with the name of your file).<\/p>\nParallel batch job submission – Infinband, 48+ cores<\/h3>\n
\r\n#!\/bin\/bash\r\n#$ -cwd\r\n#$ -V\r\n#$ -pe orte-24-ib 48 # Minimum is 48 cores, must be in multiples of 24.\r\n\r\n## $NSLOTS is automatically set to the number of cores given above\r\n\r\nmpiexec -np $NSLOTS DLMONTE.X\r\n<\/pre>\n
Further Info<\/h2>\n
\n
evince<\/code>.<\/li>\nUpdates<\/h2>\n