Custom Search
-- Best wishes -- Ved Prakash Research Scholar Dr. Yamuna Krishnan's Lab National Centre for Biological Sciences Tata Institute of Fundamental Research GKVK, Bellary Road, Bangalore 560065, India Phone: 09632160081 website: http://www.niser.ac.in/wiki/index.php/Ved_Prakash On Mon, Feb 10, 2014 at 11:40 PM, Ross Walker <ross.rosswalker.co.uk> wrote: > Hi Divi, > > You might want to take a look at the recommended hardware on this page: > > http://ambermd.org/gpus/recommended_hardware.htm#hardware > > Note if you only plan on having 2 or less GPUs in a box then you only need > single CPU. Dual socket boards are expensive and only needed if you want 3 > or more GPUs in the same box. What you have right now seems very expensive > to me especially for home built. > > Also note that the GTX-Titan is now end of line so you may not be able to > get hold of one. There is a replacement called the GTX-Titan Black Edition > - announcement coming in just over a week. I don't have specs for you > right now but it is likely to be priced similar to the GTX-Titan but quite > a bit faster. That said we haven't had any to actually test and validate > either so I'd say if you buy one within the first month or so of their > release be vary wary since we've seen issues in the past with brand new > kit and it can take a few months to iron the bugs out. > > So if you are cautious you might want to consider GTX-780 GPUs instead for > the time being. > > So to summarize, dual socket is overkill (for <3 GPUs) unless you plan on > doing lots of CPU runs on this machine. GPU AMBEr operates independently > of the CPU so you don't ned to buy high bin parts (it will make no > difference to performance). So you only need to go for expensive CPUs if > you have lots of CPU only jobs to run. > > All the best > Ross > > > > > On 2/10/14, 3:36 AM, "Ved Prakash" <ved.bakli.gmail.com> wrote: > > >Dear Divi, > > > >Thanks for your previous email. I looked through various web resources and > >finally came up with the following configuration for the computing system > >(please see the attachment for further details). Please let me know if > >everything is OK. The overall price for the system is somewhere around > >$3300, which is perfectly fine with us. :) > > > > Part > > > >Specification > > > >Processor > > > >AMD Opteron 6320 2.8GHz, 8-Core (two) > > > >RAM > > > >32GB (4 x 8GB) > > > >Hard drive > > > >Seagate 2TB (two) (RAID 1) > > > >Graphics card > > > >ZOTAC NVIDIA GeForce GTX TITAN 6GB GDDR5 > > > > > >-- > >Best wishes > >-- > >Ved Prakash > >Research Scholar > >Dr. Yamuna Krishnan's Lab > >National Centre for Biological Sciences > >Tata Institute of Fundamental Research > >GKVK, Bellary Road, > >Bangalore 560065, India > > > >Phone: 09632160081 > > > > > >website: http://www.niser.ac.in/wiki/index.php/Ved_Prakash > > > > > >On Sat, Jan 25, 2014 at 11:44 PM, Divi/GMAIL <dvenkatlu.gmail.com> wrote: > > > >> Hi Ved: > >> I am not sure you can get a high end system for 3K. but you can get a > >> decent GPU workstation. > >> My suggestion is to get a workstation that is dual processor > >>(hexacore or > >> quad-core, depending on prices in India) system with motherboard that > >> supports dual PCIE-3 lanes (X16/X16). > >> You can get two GTX-780 cards to go with the system and 16 or 32GB > >> memory. > >> These cards are about Rs. 50,000 in India. Make sure you get 1200 > >>Watts > >> Gold certified Power supply from the Vendor (if you are not building > >> yourself). > >> > >> My personal choice is not to buy Gaussian that in my opinion is > >>waste of > >> money given your budget limit. Rather, you can get NWCHEM or GAMESS > >>free. > >> Both codes would do almost everything that GAUSSIAN does. I have NWCHEM > >> and > >> GAUSSIAN in my lab. Unix friendly students use NWCHEM and GUI driven > >> click-and-submit students like GAUSSIAN (on Windows). Both programs get > >>the > >> job done. > >> > >> I built myself several GPU workstations in my lab including GTX780 > >>and > >> TITAN's for anywhere from USD2500 to 3200. They are running perfect > >>24/7 > >> for the past one year. > >> > >> Hope it helps, Feel free to shoot an email if you have more > >>questions. > >> > >> Divi > >> > >> -----Original Message----- > >> From: Ved Prakash > >> Sent: Saturday, January 25, 2014 11:14 AM > >> To: amber.ambermd.org > >> Subject: [AMBER] enquiry regarding latest Amber > >> > >> Hi, > >> > >> We are planning to buy a high end computing system for carrying out MD > >> simulations on molecular systems as large as a few hundred atoms (mostly > >> nucleic acids with small organic fluorophores covalently attached to > >>them). > >> Apart from this, we also plan to carry out DFT level calculations on > >> similar molecular systems (mostly biological molecules) using > >>"Gaussian". > >> > >> It would be great if you can help us out with the best version of Amber > >>and > >> the optimized system configuration (for example processor, RAM, etc.) > >>for > >> carrying out such calculations. Our budget for the computing system > >> (excluding software) is around USD 3,000. > >> -- > >> Best wishes > >> -- > >> Ved Prakash > >> Research Scholar > >> Dr. Yamuna Krishnan's Lab > >> National Centre for Biological Sciences > >> Tata Institute of Fundamental Research > >> GKVK, Bellary Road, > >> Bangalore 560065, India > >> > >> Phone: 09632160081 > >> > >> > >> website: http://www.niser.ac.in/wiki/index.php/Ved_Prakash > >> _______________________________________________ > >> AMBER mailing list > >> AMBER.ambermd.org > >> http://lists.ambermd.org/mailman/listinfo/amber > >> > >> > >> _______________________________________________ > >> AMBER mailing list > >> AMBER.ambermd.org > >> http://lists.ambermd.org/mailman/listinfo/amber > >> > >_______________________________________________ > >AMBER mailing list > >AMBER.ambermd.org > >http://lists.ambermd.org/mailman/listinfo/amber > > > > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber >