R: Re: Re: The best equipment for MD simulations

I try to rephrase the question. Can you tell me the characteristics of the most
powerful machines used today to simulate larger systems (especially metals and
polymers) as done in this page

http://lammps.sandia.gov/bench.html ?

I wrote here hoping that someone could give me the characteristics of the
machines that he personally used for simulations of larger systems.

----Messaggio originale----
Da: [email protected]
Data: 3-ott-2013 18.34
A: "[email protected]"<[email protected]>
Cc: "LAMMPS Users Mailing List"<[email protected]>
Ogg: Re: Re: [lammps-users] The best equipment for MD simulations

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.

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.

----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

is the most powerful machine on the market today? What kind of machine

can

simulate systems of very high dimensions? What features should it have?

My

I try to rephrase the question. Can you tell me the characteristics of the most
powerful machines used today to simulate larger systems (especially metals and
polymers) as done in this page

http://lammps.sandia.gov/bench.html ?

I wrote here hoping that someone could give me the characteristics of the
machines that he personally used for simulations of larger systems.

http://www.top500.org/

I try to rephrase the question. Can you tell me the characteristics of the most
powerful machines used today to simulate larger systems (especially metals and
polymers) as done in this page

....and i repeat. none of that matters unless you don't mind wasting
lots of money. vendors *will* screw you big time, if you don't know
better and force them to build the machine you need. if you just clone
somebody else's machine, you will likely not get the machine that is
good for you, and particularly good for really large simulations.

on top of that, you have to deal with all the nasty little details of
managing a procurement process on a larger scale. i have by now
overseen three very large ones (one of which landed a machine in the
top500) and can tell you from personal experience that *every* detail
matters.

i can describe an attitude like yours only as irresponsible.

axel.