Towhee is a Monte Carlo molecular simulation code.<\/p>\n
Version 8.1.0 is also installed and was compiled using Intel 17.0.7 compilers and the optimisation flags -O3 and -axCORE-AVX512,CORE-AVX2,AVX were used. It includes all the Utils and the All users may access Towhee. Please ensure you correctly cite your usage of this software as detailed in the Towhee Citation<\/a>.<\/p>\n To access the software you must first load the modulefile, note however, we now recommend loading module files within job submission scripts,.<\/p>\n Please do not run Towhee on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n We now recommend loading loading module files within your job script.<\/p>\n Place all the input and other files required by your job into your working directory.<\/p>\n Then create a batch submission script, for example:<\/p>\n Submit the jobscript using:<\/p>\n Towhee cannot run parallel jobs. It has not been compiled with mpi enabled because the software uses MPI only to spawn serial jobs. We strongly recommend the use of SGE Job Arrays<\/a> for running multiple serial jobs.<\/p>\n The install of Towhee has some examples and ForceFields files available.<\/p>\n To use the examples, copy the one you are interested in to your scratch area, e.g.:<\/p>\n You can also make use of the ForceFields files located here:<\/p>\n Nov 2018 – 8.1.0 installed<\/p>\n","protected":false},"excerpt":{"rendered":" Overview Towhee is a Monte Carlo molecular simulation code. Version 8.1.0 is also installed and was compiled using Intel 17.0.7 compilers and the optimisation flags -O3 and -axCORE-AVX512,CORE-AVX2,AVX were used. It includes all the Utils and the forcefield binary. Restrictions on use All users may access Towhee. Please ensure you correctly cite your usage of this software as detailed in the Towhee Citation. Set up procedure To access the software you must first load the.. Read more »<\/a><\/p>\n","protected":false},"author":6,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1129","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1129","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\/6"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=1129"}],"version-history":[{"count":6,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1129\/revisions"}],"predecessor-version":[{"id":1149,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1129\/revisions\/1149"}],"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=1129"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}forcefield<\/code> binary.<\/p>\nRestrictions on use<\/h2>\n
Set up procedure<\/h2>\n
module load apps\/intel-17.0\/towhee\/8.1.0\r\n\r\n<\/pre>\n
Running the application<\/h2>\n
Serial batch job submission<\/h3>\n
#!\/bin\/bash --login\r\n#$ -cwd #Use the current directory as the working directory.\r\nmodule load apps\/intel-17.0\/towhee\/8.1.0\r\n\r\ntowhee towhee_file<\/em>\r\n<\/pre>\n
qsub scriptname<\/pre>\n
Parallel batch job submission<\/h3>\n
Examples and ForceFields files<\/h2>\n
cd scratch\r\ncp -r $TOWHEE_EXAMPLES\/Canonical_Ensemble\/AVB1_Methane .\r\n<\/pre>\n
$TOWHEE_HOME\/ForceFields<\/pre>\n
Further info<\/h2>\n
\n
Updates<\/h2>\n