Hi, Gromacs users, If you have time, I am wondering if you have any advice, as a favor.
I'm a graduate student in computational chemistry in the U.S. My department has an EXCELLENT "in-house" cluster, on which I routinely run Gromacs jobs on 8 to 24 cores. However, it occasionally happens that I run into a "crunch time" need for some more computational resources. For example, I recently found a mistake (an incorrect parameter) that I made in an .itp file that I wrote. This means that I need to rerun a whole slew of simulations as quickly as possible so that I can continue on with the project. I am interested in purchasing temporary computational resources for using Gromacs. Do any of you have experience running Gromacs "in the cloud" -- on a service such as Amazon EC2 (http://aws.amazon.com/ec2/)? For my quick need for computational resources, some sort of cloud solution looks interesting to me. On the other hand, I could apply for time on XSEDE (https://www.xsede.org/), but that would probably be a lengthier process, and probably more suitable for a longterm solution. The problem with the cloud idea is that I am not an expert on computers and networking, so I am worried that actually successfully using cluster time might be difficult (whereas I have heard that, in contrast, Gromacs is sometimes more or less pre-installed on university/national lab-based supercomputer resources available through XSEDE grants). Have you ever used Gromacs on a cloud service? Thank you for your time! Andrew DeYoung Carnegie Mellon University -- 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
