[gmx-users] Supercomputing facility

[André Farias de Moura]

Hi Suniba,

assuming that # 5 is GROMACS, then # 2-4 are the required dependencies to
have GROMACS running, # 8 is parallel and # 9 is Y.

all the other questions refer to the allocation size and the best answer is
usually bigger is better. In practice, the largest possible size of the
allocation depends either on how much money you can afford (if it is paid
for) or on the limits imposed by your system admin (if it is not paid for).

I hope it helps

Andre


On Thu, Jul 14, 2016 at 3:19 PM, sun <sun.iba2 at gmail.com> wrote:

> Hello Users and experts
>
> We are going to create an account for a supercomputing facility. They have
> asked to fill a form to initiate the process. I am confused about certain
> terms as I belong to biology background. Please help me with these specific
> terms and what should I fill in to get good performance and enhnaced speed
> of Gromacs for mdruns. We will be 3 student using this facility.
>
> Estimated computing usage requirement:-
> 1) CPU cores:
> 2)Special requirements
> 3)Compilers
> 4)Libraries
> 5)Applications/Tools
> 6)Scratch area (in GB)
> 7)Home area (in GB)
> 8)Nature of code (parallel/series)
> 9)Application code readiness(Y/N)
>
> Please help me fill this form so that I can apply as early as possible.
> With Regards
> Suniba
>
> Sent from my iPhone
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-- 
_____________

Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090