Re: [AMBER] Amber18 on NVIDIA Quadro Cards

From: David Cerutti <dscerutti.gmail.com>
Date: Wed, 8 Aug 2018 13:48:01 -0400

Agreed. While GTX-1080Ti has long been the price point for simulations,
Dell's going to bite you back if you start doing things to their machines.
The contract that locks you into Dell is probably built on incentives like
discounts and a deluxe warranty, which you will be forfeiting if you change
the hardware (or OS). I'd talk to your acquisitions people (start with
your department administrator, ask him or her who to speak to, and go from
there). See If you can get a special dispensation and start constructing
your own machine. Gaming systems companies will build you a desktop with
dual GTX-1080Ti cards no problem, but they may be politically impossible
for your acquisitions department to do business with.

Dave


On Wed, Aug 8, 2018 at 1:23 PM James Kress <jimkress_58.kressworks.org>
wrote:

> "buy a couple of 1080TIs on Amazon and put those in in its place"
>
> Be careful. Dell will probably not support these cards and their
> implementation. You should contact Dell and get clarification of how
> adding
> these cards will affect your warranty and service contracts.
>
> Jim Kress
>
>
> -----Original Message-----
> From: Ross Walker <ross.rosswalker.co.uk>
> Sent: Wednesday, August 08, 2018 12:55 PM
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] Amber18 on NVIDIA Quadro Cards
>
> Hi Mish,
>
> Amber will run fine on those Quadro card. A P4000 will be about halfway
> between a GTX1070 and a GTX1060 in terms of speed. So not great considering
> what they cost. I'd guesstimate about 300 ns/day for DHFR NVE 4fs on a
> P4000
> - so about half the speed, maybe a little less of a P6000 / 1080TI.
>
> If your IT department are forcing you to buy Dell then the best option is
> to
> buy it with the cheapest graphics card you can, throw that out when it
> arrives, buy a couple of 1080TIs on Amazon and put those in in it's place.
> Just make sure the power supply is beefy enough and there are enough open
> PCIe X16 slots in the machine.
>
> All the best
> Ross
>
> > On Aug 8, 2018, at 11:51 AM, mish <smncbr.gmail.com> wrote:
> >
> > Dear all
> >
> > Just in case some is using NVIDIA Quadro P2000/P4000 cards, I want to
> > ask if pmemd.cuda can run on NVIDIA Quadro P2000/P4000(8GB, 4DP (7X20T)
> cards?
> > If yes, how slow these can be compared to Quadro P6000 (~ 600 ns/day
> > on ~23K atoms)?
> >
> > We are bound to buy a machine from DELL only, and they can not offer a
> > workstation with GeForce cards as of now.
> >
> > In general, which Quadro can be a reasonable choice for Amber18 in
> > this
> > GTX-1080 budget?
> >
> > Best,
> > Mish
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Received on Wed Aug 08 2018 - 11:00:03 PDT
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