Dear Jonathan, as there is a growing number of cloud providers offering HPC resources, cloud solutions are becoming certainly an attractive alternative compared to the purchase of your own equipment.
The prime criteria for choosing either option should be your expected distribution of workload over time. If you expect to have a constant, high workload, having your own equipment might be more cost effective. Local cost (system engineering, adequate space, electricity cost, ...) and availability will have a major influence on this. However, if your workload is periodic, has spikes or you cannot predict it at all for the next few years, cloud is definitively an option, either for all of the processing or just for burst capacity. The typical cost of running a 64-cores machine is approximately 2-3$ per hour, which adds up to 250$ - 400$ for 5 days, including the complete hardware infrastructure and hardware operation. Cloud infrastructure providers often do not give detailed information on their actual hardware but refer rather to reference infrastructure / equivalents, as they usually offer access to virtual machines on shared hardware. However, for HPC purposes there are also cloud and on demand offerings that provide access to physical machines, with the corresponding detailed hardware information available. Regarding making Gromacs work in the cloud, you can either setup and operate your own cloud infrastructure using an Infrastructure as a Service (IaaS) provider or use an existing Software as a Service (SaaS) offering directly making Gromacs or other applications available as a service via the internet. Both service types are charged pay-per-use, with the pricing schemes depending on the provider, functionality, service levels, support, etc. SaaS offerings may be slightly more expensive, but have the advantage that you do not need to worry at all about the cloud infrastructure setup and operations, but can focus on using Gromacs. Based on our experience in developing our own cloud platform and making applications like Gromacs available in the cloud, you should consider for a cloud solution: - variety / specification of accessible hardware, for example for jobs of different size - deployment of Gromacs (and perhaps other MD applications) on the cloud infrastructure - mechanism to provision and de-provision the resources, avoiding idle resources and thus unnecessary costs - scalability mechanism if more than one resource is being used - setup of a queuing system to optimally utilize the resources - command line and/or web browser access to the application to run jobs - scripting possibilities / programmatic access (API), if desired - fault tolerance mechanisms for larger/many jobs - file transfer and storage mechanisms - security / encryption if confidential data are involved - authentication and accounting if managing multiple users - pricing and charging mechanisms of the cloud provider (credit card, prepaid, monthly bill, etc.) - access only to external resources or also to internal ones (e.g., private cloud) Another alternative to above will be web portal / gateway solutions such as the ones developed in the EU FP7 project SCI-BUS (http://www.scibus.org), which offers access to both academic cluster and grid infrastructures as well as to public and private cloud infrastructures and will have ready to use applications and workflows. Hope this helps! Please do not hesitate to contact me in case you have any questions. Best regards, Nicola P.S.: By the way, we are currently seeking Gromacs use cases / demo cases for our cloud platform. If you are interested to look into this in more detail, please contact me directly. Nicola Fantini CloudBroker GmbH Technoparkstrasse 1 CH-8005 Zurich Switzerland [email protected] Mobile: +41 79 355 02 17 Phone: +41 44 633 79 35 http://www.cloudbroker.com https://platform.cloudbroker.com -- View this message in context: http://gromacs.5086.n6.nabble.com/Gromacs-on-HPC-workstations-tp4735461p4894289.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
