R: Re: The best equipment for MD simulations

Thanks for your precious advice Axel! As I said, I'm no expert on computers and
I'd like to know, indicatively, the main features of a great supercomputing
center about MD, before talking with likely suppliers. Until today I used only
my PC (a common dual core) for MD simulations of little systems and I've no
idea of characteristics of a cluster for example. My University's budget is
very high. Can you give me any information about main features (number of
processors, CPU, GPU, frequency...) of a machine able to simulate systems of
great dimensions?

----Messaggio originale----
Da: [email protected]
Data: 3-ott-2013 17.13
A: "[email protected]"<[email protected]>
Cc: "LAMMPS Users Mailing List"<[email protected]>
Ogg: Re: [lammps-users] The best equipment for MD simulations

Hi,
I'm Caterina, a researcher of Mechanical Engineering Departement of
University of Calabria, Italy. My Departement has to buy a complete

equipment

(machine, post-processors...) in
order to run MD simulations with LAMMPS. Can you give me any suggestion?

What

Thanks for your precious advice Axel! As I said, I'm no expert on computers and
I'd like to know, indicatively, the main features of a great supercomputing
center about MD, before talking with likely suppliers. Until today I used only
my PC (a common dual core) for MD simulations of little systems and I've no
idea of characteristics of a cluster for example. My University's budget is
very high. Can you give me any information about main features (number of
processors, CPU, GPU, frequency...) of a machine able to simulate systems of
great dimensions?

you are not making sense. i just explained why it is impossible to
answer at this level of detail without spending a significant effort
on researching the boundary conditions, testing and benchmarking
representative input decks and talking to the people that are supposed
to operate the machine.

anything else would be grossly unethical, particularly with a "high"
budget (whatever that means).

axel.

or to express this in different terms. what you are asking me is the
same as asking me for recommending you the exact brand, model, make,
color, number of seats, engine, transmission, interior design for a
car without telling me what kind of a driver you are, what kind of
roads you have, what kind of service stations are in your neighbor
hood, what size of garage you have, what the typical weather is. all
you tell me is that you want to drive fast, want a car for racing and
have a "lot" of money.

axel.