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

[Dries Van Rompaey]

Hi,

Just to expand a bit on Szilárd’s excellent answer, you can find a list of benchmarks for mobile cards here:
http://www.notebookcheck.net/Mobile-Graphics-Cards-Benchmark-List.844.0.html

Kind regards

Dries


> On 03 Feb 2016, at 15:14, Szilárd Páll <pall.szilard at gmail.com> wrote:
> 
> Hi,
> 
> What exactly do you want from the laptop besides performance?
> Autonomy, weight, size restrictions?
> 
> If you want something with a decent amount of autonomy, just get a
> high-end Skylake laptop and do your runs on your workstation or
> cluster. If you care about battery time, you may as well forget about
> a powerful system (even a standalone GPU may not be worth it unless
> you can get switchable graphics) - or at least plan to put effort into
> avoiding high CPU/GPU load when on battery.
> 
> If you want max performance, get a beast that's often referred to as
> "portable workstation" with a high-performance CPU (not 15W part) and
> a GTX 970M or 980M. AFAIK NVIDIAs site has a section where they
> advertise gaming laptops with these high-end mobile chips.
> 
> Unless you want to suffer with Windows, I'd also recommend looking
> around before buying and making sure that you don't end up with some
> niche hardware that does not run well under GNU/Linux. I can highly
> recommend System76, they have some monsters too - I have even seen
> recently a rave review about a portable workstation they offer with a
> desktop CPU.
> 
> Cheers,
> --
> Szilárd
> 
> 
> 
> On Wed, Feb 3, 2016 at 11:17 AM, Yasser Almeida Hernández
> <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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