Dear James,
Thanks for your response!
What I meant is, what files should I use.
For example, when I was using GAUSSIAN on supercomputer, I had to prepare script file and input file.
IN the script file I had to specify the walltime, no. of processors,…etc
In the input file, I have to specify the route section to run certain calculation.
So what is the case with AMBER???????
Thanks,
Muhammad
From: Liao <liaojunzhuo.aliyun.com>
Sent: Saturday, 21 December 2019 5:28 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] How to use AMBER on Supercomputer
As far as I know your supercomputer needs to have AMBER installed on it, and then you remote logon to it (usually via ssh).
I also have a different question for fellow users, somehow the mailing list is rejecting it as spam:
“I’m looking to choose a graphics card for running AMBER. For cards that are not listed on the official Amber benchmark like the 2060, or 1070ti, has anybody been using these models? I assume it should definitely work, and a general benchmark found elsewhere should be a good estimate of relative performance-but I just want to ask about someone’s actual first-hand experience, with either a 1070Ti, 2060 or 2070, do they run AMBER properly?”
Thanks,
James
Sent from my iPhone
> On Dec 21, 2019, at 12:50 AM, MUHAMMAD KHATTAB FATHI KHATTAB <100030036.student.swin.edu.au<mailto:100030036.student.swin.edu.au>> wrote:
>
> Dear All,
>
> As a beginner, I am wondering how to start using AMBER on supercomputer?
> What are the required files? How to prepare them?
> Regards,
> Muhammad
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Received on Sat Dec 21 2019 - 08:00:02 PST
