GROMACS 2018.3 is available with GPU support to run on the GPU-enabled To use a GPU, you need to add -l nvidia_k20<\/tt> to the job Overview GROMACS 2018.3 is available with GPU support to run on the GPU-enabled nodes only. It is built for single precision with AVX and OpenMP support, but not MPI. For general information about using the 20xx versions, see the documentation for version 2016.3. To enable this version, use module add apps\/gcc\/gromacs\/2018.3\/single-cuda-avx To use a GPU, you need to add -l nvidia_k20 to the job arguments, so to use six cores and one GPU (potentially leaving.. Read more »<\/a><\/p>\n","protected":false},"author":20,"featured_media":0,"parent":194,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-4928","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4928","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\/20"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=4928"}],"version-history":[{"count":2,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4928\/revisions"}],"predecessor-version":[{"id":4930,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/4928\/revisions\/4930"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/194"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/media?parent=4928"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\nnodes only. It is built for single precision with AVX and OpenMP
\nsupport, but not MPI. For general information about using the 20xx
\nversions, see the documentation for version
\n2016.3<\/a>. To enable this version, use<\/p>\nmodule add apps\/gcc\/gromacs\/2018.3\/single-cuda-avx<\/code><\/p>\n
\narguments, so to use six cores and one GPU (potentially leaving a
\nGPU free) you could use a job script like<\/p>\n\r\n#!\/bin\/sh\r\n#$ -cwd -V -pe smp.pe 6 -l nvidia_k20\r\nexport OMP_NUM_THREADS=$NSLOTS\r\nexec gmx ...\r\n<\/pre>\n","protected":false},"excerpt":{"rendered":"