MOE (Molecular Operating Environment) is a fully integrated drug discovery software package. The vendor website gives an overview of the product<\/a>.<\/p>\n This software is licensed for use by only one research group. You must be in the Only one copy of the visualisation software To access the software please load the appropriate modulefile (the most recent version is listed first):<\/p>\n MOE is primarily a visualisation tool so you will need to connect to the CSF using:<\/p>\n to have the display exported to your local desktop. See further information about how to start X-Windows and GUI applications on the CSF<\/a>.<\/p>\n MacOS users should connect to the CSF via the Virtual Desktop Service, x2go<\/a>. Connecting directly from the terminal may give the error ‘StartFrame: glXMakeCurrent error!\u2019.<\/p>\n MOE should not be run directly on the login node – please use Slurm. for example:<\/p>\n In Potential Setup: Forcefield Selection and Configuration for your input file, please ensure that you have set the number of threads to either 1 or if you are submitting a parallel job, to the same number of cores that you are requesting.<\/p>\n In order to make sure your job doesn’t fail if the limited MOE licenses are currently in use when your job is run you should run the moe-liccheck.sh as shown in the job below.<\/p>\n Example jobscript<\/p>\n In order to make sure your job doesn’t fail if the limited MOE licenses are currently in use when your job is run you should run the moe-liccheck.sh as shown in the job below.<\/p>\n Example jobscript<\/p>\n Submit with Documentation, including tutorials, and release notes is available via the ‘Help’ menu of the GUI. This documentation is searchable.<\/p>\n","protected":false},"excerpt":{"rendered":" Overview MOE (Molecular Operating Environment) is a fully integrated drug discovery software package. The vendor website gives an overview of the product. Restrictions on use This software is licensed for use by only one research group. You must be in the moe unix group to access the software. Access to this group is granted by Richard Bryce. Only one copy of the visualisation software moe may be run at once anywhere on campus (more copies.. Read more »<\/a><\/p>\n","protected":false},"author":7,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1582","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1582","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\/7"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=1582"}],"version-history":[{"count":21,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1582\/revisions"}],"predecessor-version":[{"id":10802,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1582\/revisions\/10802"}],"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=1582"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}Restrictions on use<\/h2>\n
moe<\/code> unix group to access the software. Access to this group is granted by Richard Bryce.<\/p>\nmoe<\/code> may be run at once anywhere on campus (more copies can be run using moebatch<\/code>). i.e. two CSF users cannot use it at the same time, and equally one CSF user and a desktop user cannot use it at the same time. If the software is already in use you will see the error:<\/p>\n----------\r\nmoe: Can't check out license 'moe 2018.01':\r\n\r\nLicensed number of users already reached (-4)\r\n\r\n----------\r\n<\/pre>\n
Set up procedure<\/h2>\n
\r\nmodule load apps\/binapps\/moe\/2024.06\r\nmodule load apps\/binapps\/moe\/2022.02\r\nmodule load apps\/binapps\/moe\/2020.09\r\nmodule load apps\/binapps\/moe\/2019.0102\r\nmodule load apps\/binapps\/moe\/2019.0101\r\nmodule load apps\/binapps\/moe\/2019.01\r\nmodule load apps\/binapps\/moe\/2018.01\r\n<\/pre>\n
Running the application<\/h2>\n
GUI<\/h3>\n
ssh -X username@csf3.itservices.manchester.ac.uk\r\n #\r\n # That's an UPPERcase X\r\n<\/pre>\n
$ module load apps\/binapps\/moe\/2024.06\r\n$ srun -p interactive -t 60 moe<\/pre>\n
Use of threads<\/h3>\n
Serial batch job submission<\/h3>\n
#!\/bin\/bash --login\r\n#SBATCH -p serial\r\n#SBATCH -t 1-0 # Wallclock limit (days-hours). Required!\r\n # Max permitted is 7 days (7-0).\r\n\r\nmodule purge\r\nmodule load apps\/binapps\/moe\/2024.06\r\n\r\n. $MOEROOT\/moe-liccheck.sh\r\n\r\nmoebatch input.svl\r\n<\/pre>\n
Parallel batch job submission<\/h3>\n
#!\/bin\/bash --login\r\n#SBATCH -p multicore # Partition is required. Runs on an AMD Genoa hardware.\r\n#SBATCH -n 4 # (or --ntasks=) where numcores is between 2 and 168.\r\n#SBATCH -t 4-0 # Wallclock limit (days-hours). Required!\r\n # Max permitted is 7 days (7-0).\r\n\r\nmodule purge\r\nmodule load apps\/binapps\/moe\/2024.06\r\n\r\n. $MOEROOT\/moe-liccheck.sh\r\n\r\n# In Potential Setup: Forcefield Selection and Configuration for your input file, please ensure\r\n# that you have set the number of threads to either 1 or if you are submitting a parallel job\r\nmoebatch input.svl\r\n<\/pre>\n
sbatch jobscript<\/em><\/code> where jobscript<\/em> is the name of your jobscript file.<\/p>\nFurther info<\/h2>\n