[gmx-users] A favor question: experience running Gromacs in the cloud

Joris Poort joris at rescale.com
Fri Oct 19 04:12:42 CEST 2012

Hi Andrew,

We at Rescale (www.rescale.com) provide this exact on-demand service
for running Gromacs jobs directly through your browser.

You can register at https://platform.rescale.com/register/, to get you
started we are happy to provide you with some free hours to get you up
and running.  Our pricing is very competitive
(http://www.rescale.com/pricing/platform/) with additional discounts
for academic-only use.

Let me know if you need any help getting your jobs set up - or just
contact support at rescale.com.


On Thu, Oct 18, 2012 at 4:59 PM, Andrew DeYoung <adeyoung at andrew.cmu.edu> wrote:
> 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
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