[gmx-users] Laptop features for MD simulations - recommendations

[Mark Abraham]

Hi,

I'd be thinking in terms of a 4-core Haswell processor and a GTX 980. If
you want to run GROMACS then you can't skimp on the CPU, but the more cores
it has, the lower the battery life when you're just doing routine
non-computational things, because many laptop computing needs don't
actually use more than one core. For example, my 2014-model Macbook Air has
a 2-core Haswell that has beautiful battery life until you actually start
hitting the processor (usually for GROMACS compilation, in my case). So
maybe 2-core Haswell and a GTX 780 gives a better all-round machine.

Mark

On Wed, Feb 3, 2016 at 1:25 PM João Henriques <
joao.henriques.32353 at gmail.com> wrote:

> Well, in that case Dries has already answered your question.
>
> In sum, any laptop will do as long as it is equipped with a decent GPU. The
> GPU is probably more important than the CPU and RAM. There are several
> benchmarks by NVIDIA for GPU performance with Gromacs. If you ask them,
> they'll probably try to "sell" you their high-end products, but there's
> been several demonstrations that cheaper GPUs perform almost as well. For
> example, I clearly remember Erik Lindahl at one of those NVIDIA online
> presentations showing that an inexpensive GTX did almost as well as a much
> more expensive K20. NVIDIA's host probably wasn't very pleased with it.
>
> Moreover, even if money is not an issue, power supply and actual space to
> fit the parts are big problems on a laptop. I mean, don't expect to be able
> to fit and feed two 10-core Intel E5-2650v3 2.3 GHz CPUs, 64 Gb RAM, 2 TB
> disk and two NVIDIA K80's on a 13 inch notebook case :)
>
> Best regards,
> João
>
>
>
> On Wed, Feb 3, 2016 at 11:56 AM, Yasser Almeida Hernández <
> yasser.almeida.hernandez at chemie.uni-hamburg.de> wrote:
>
> > Hi Dries,
> >
> > Let's say that the price is irrelevant right now. Just imagine an
> hardware
> > with all the ideal features for the calculations.
> >
> > Thanks all for your answers.
> >
> > Best
> >
> > Yasser
> >
> >
> > --------------
> >
> > Hi Yasser,
> >
> > Could you give us an idea of the price range you're looking at? I'd
> > probably try to get a laptop with a decent gpu to accelerate your work as
> > much as possible. Unfortunately, such laptops are often pricy.
> >
> > Kind regards
> >
> > Dries
> >
> > On 3 February 2016 at 11:17, Yasser Almeida Hern?ndez <
> >
> > yasser.almeida.hernandez at chemie.uni-hamburg.de> wrote:
> >
> > Dear Joao,
> >>
> >> I am aware that laptops are not the proper hardware to run MD
> simulations.
> >> I do my runs in workstations designed for that purpose. The hardware I
> >> want
> >> to buy is not just for simulations, but for general private/work
> purpose,
> >> but I would like to have a device robust enough to run calculations. My
> >> question was to get some thoughts about an ideal/optimal hardware.
> >>
> >> Best
> >>
> >> Yasser
> >>
> >> ------------------------
> >> Message: 6
> >> Date: Wed, 3 Feb 2016 10:53:31 +0100
> >> From: Jo?o Henriques <joao.henriques.32353 at gmail.com>
> >> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >> Subject: Re: [gmx-users] Laptop features for MD simulations -
> >>         recommendations
> >> Message-ID:
> >>         <
> >> CALC+HGT7zSMBkwitU11dprvH4m_qYW2BTKgnsq2Tvb70O71kwQ at mail.gmail.com>
> >> Content-Type: text/plain; charset=UTF-8
> >>
> >> Dear Yasser,
> >>
> >> I am by no means an expert on hardware, but I would strongly advise
> >> against
> >> buying a laptop for the specific purpose of running (any and all) MD
> >> simulations. A desktop is much better suited platform for such a task,
> as
> >> you should be able to get a much bigger bang for your buck (this is the
> >> main reason, but there are more cons).
> >>
> >> Notice that I am not saying that you cannot run MD simulations on a
> >> laptop,
> >> I'm just advising against it. In fact, you could probably run MD
> >> simulations on a smartphone if you wanted to, but it doesn't sound like
> a
> >> very good investment of your time and money. In my *personal opinion*,
> the
> >> same holds true for the laptop.
> >>
> >> Best regards,
> >> /J
> >>
> >> On Wed, Feb 3, 2016 at 10:30 AM, Yasser Almeida Hern?ndez <
> >> yasser.almeida.hernandez at chemie.uni-hamburg.de> wrote:
> >>
> >> Hi all,
> >>
> >>>
> >>> I want to buy a laptop suitable and powerful enough for MD simulations
> >>> with GROMACS (mostly membrane/protein systems). Could you recommend
> >>> optimal
> >>> features for this goal?
> >>>
> >>> Thanks
> >>>
> >>> Yasser
> >>>
> >>> --
> >>> Yasser Almeida Hern?ndez
> >>> PhD student
> >>> Institute of Biochemistry and Molecular Biology
> >>> Department of Chemistry
> >>> University of Hamburg
> >>> Martin-Luther-King-Platz 6
> >>> 20146 Hamburg
> >>> Germany
> >>> +49 40 42838 2845
> >>> yasser.almeida.hernandez at chemie.uni-hamburg.de
> >>> office: Grindelallee 117, room 250c
> >>>
> >>
> > --
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