[gmx-users] GPU configuration suggestions

[Kutzner, Carsten]

Hi Nikhil,

please take a look at 

http://onlinelibrary.wiley.com/doi/10.1002/jcc.24030/full

A great deal of your questions are answered there!

Best,
  Carsten


> On 22 Mar 2016, at 06:52, Nikhil Maroli <scinikhil at gmail.com> wrote:
> 
> Dear all,
> 
> we would like to purchase one GPU enabled workstation system for molecular
> dynamics work,we will be running mainly GROMACS, NAMD  and CHARMM (older
> version which do not support GPU)
> 
> i welcome suggestions regarding the below configurations
> 
> kindly provide your valued suggestions
> 
> Like regarding  HDD should i go for SAS,SSD or 7.2k or 10k rpm HDD ?!
> 
> regarding RAM for MD 64 GB is sufficient? (in general we will be working on
> membrane protein simulations , some time protein folding too)
> 
> here is the configuration:
> 
> Processor             :             2 x   Intel® Xeon® E5-2697 v3 (2.6
> GHz, 35 MB cache, 14 cores, Intel® vPro™)
> Chipset                 :             Intel® C612
> RAM                     :             64GB DDR4-2133 ECC Registered RAM
> Hard disk              :              1 TB SATA SSD+ 2 TB SATA (7200 rpm)
> :OS must installed in SSD partition information as below
> 
> Graphics Card         :          NVIDIA Quadro K2200
> GPU                     :          NVIDIA Tesla K40
> Others:  Integrated Intel I210AT PCIe GbE; Integrated Intel I218LM PCIe GbE
>          Intel 7260 802.11a/b/g/n PCIe WLAN
> 
> -- 
> Ragards,
> Nikhil Maroli
> -- 
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