The aim of the project described in this report was to integrate the Molecular Fluid Dynamics simulation package OpenFOAM with the molecular-modelling library OpenMM, in order to enable the execution of Molecular Fluid Dynamics simulations on Graphics Processing Units (GPUs). The reason for this integration, rather than a straightforward substitution of OpenFOAM with OpenMM, was to combine the pre- and post-processing functionality of OpenFOAM (running on CPUs) with fast, GPU-based, Molecular Dynamics implementation provided by OpenMM. The result was a GPUaccelerated Molecular Fluid Dynamics simulation package with a pre- and post-processing capability. Running engineering time- and length-scale Molecular Dynamics simulations entails a considerable computational effort and currently requires computational times that are prohibitively long for transformational advances in fluids engineering to be possible. GPU-accelerated Molecular Fluid Dynamics will enable faster and longer simulations, as well as better exploitation of computational resources. Not only does running simulations on GPUs relieve existing, CPU-based, high-performance computational resources, but it also enables simulations to be run on personal workstations equipped with suitable GPUs, thereby saving on large CPU-cluster waiting times and execution costs. The emphasis of this project was on nano-scale fluid dynamics. The resulting software package will thus be of particular relevance to researchers interested in flows at the smallest scales.<\/p>\n","protected":false},"excerpt":{"rendered":"
The aim of the project described in this report was to integrate the Molecular Fluid Dynamics simulation package OpenFOAM with the molecular-modelling library OpenMM, in order to enable the execution of Molecular Fluid Dynamics simulations on Graphics Processing Units (GPUs). The reason for this integration, rather than a straightforward substitution of OpenFOAM with OpenMM, was […]<\/p>\n","protected":false},"author":351,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":false,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[10,66,89,90,3],"tags":[1781,1790,14,112,20,1793,1341],"class_list":["post-10269","post","type-post","status-publish","format-standard","hentry","category-biology","category-chemistry","category-nvidia-cuda","category-opencl","category-paper","tag-biology","tag-chemistry","tag-cuda","tag-molecular-dynamics","tag-nvidia","tag-opencl","tag-tesla-m2075"],"views":2431,"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts\/10269","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/users\/351"}],"replies":[{"embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=10269"}],"version-history":[{"count":0,"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts\/10269\/revisions"}],"wp:attachment":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=10269"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=10269"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=10269"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}