Hi, Note that the new generation Ryzen2-based CPUs perform even better than those we benchmarked for that paper. The 3900-series Threarippers are great for workstations, unless you need the workstation form-factor, you are better off with servers like the TYAN GA88B8021. If so, i EPYC 1P is what you should be looking at, e.g. EPYC 7402P.
GPU-wise, depending on your timeline you can expect NVIDIA to release something this year, so you may want to time the purchase to either hit the curren-gen GPUs discounted or go for the next gen. Cheers, -- Szilárd On Sat, Apr 18, 2020 at 7:56 AM Alex <nedoma...@gmail.com> wrote: > From what I am seeing in this paper, we should just go with something > along the lines of Ryzen 1950x + 4 x 2080 or 2080Ti. There are > indications that Ryzen also rips (pun intended) Xeons in DFT/CC > calculations, so overall this combination sounds quite reasonable for > our purposes. This also outlines a path towards upgrading our existing > nodes. > > Thanks Kevin, this is very informative. > > Alex > > On 4/17/2020 8:52 PM, Kevin Boyd wrote: > > Yes, that's it. I think consumer-class Nvidia cards are still the best > > value, unless you have other applications that need the benefits of > > industrial cards. > > > > Cheers, > > > > Kevin > > > > On Fri, Apr 17, 2020 at 5:58 PM Alex <nedoma...@gmail.com> wrote: > > > >> *Message sent from a system outside of UConn.* > >> > >> > >> Hi Kevin, > >> > >> Thanks for responding! RAM is mentioned for completeness. This amount is > >> not for gmx -- we do other, much more RAM-intensive calculations, in > >> fact 256 gigs is very modest for that. I have no doubt that AMD CPUs > >> would work with Nvidia GPUs, was mainly wondering if there would be any > >> additional speed boost if we also used AMD GPUs. > >> > >> Nope, haven't seen the paper, but quite interested in checking it out. > >> Is this the latest version? > >> https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26011 > >> > >> Thank you, > >> > >> Alex > >> > >> On 4/17/2020 6:29 PM, Kevin Boyd wrote: > >>> Hi, > >>> > >>> AMD CPUs work fine with Nvidia GPUs, so feel free to use AMD as a base > >>> regardless of the GPUs you end up choosing. In my experience AMD CPUs > >> have > >>> had great value. > >>> > >>> A ratio of ~4 cores/ GPU shouldn't be a problem. 256 GB of RAM is very > >> much > >>> overkill, but perhaps you have other uses for the machine that need it. > >>> > >>> Have you seen the updated "More bang for your buck" paper that goes > into > >>> optimizing compute nodes? > >>> > >>> > >>> See > >>> > >>> > >>> > >>> On Fri, Apr 17, 2020 at 4:17 PM FAISAL NABI <fn...@myamu.ac.in> wrote: > >>> > >>>> *Message sent from a system outside of UConn.* > >>>> > >>>> > >>>> Gromacs is totally compatible with nvidia based gpu. You need to > install > >>>> cuda drivers and you can build easily with cmake. For amd gpu you > would > >> be > >>>> needing openCL alongwith the sdk for amd gpu. I would suggest you to > use > >>>> nvidia acceleration for better performance. > >>>> > >>>> On Sat, Apr 18, 2020, 4:42 AM Alex <nedoma...@gmail.com> wrote: > >>>> > >>>>> Hello all, > >>>>> > >>>>> Hope you're staying safe & healthy! We are starting to spec new > >> machines > >>>>> and our end goal is two machines, each featuring: > >>>>> > >>>>> 1. ~16-18 CPU cores w/hyperthreading > >>>>> > >>>>> 2. Four GPUs > >>>>> > >>>>> 3. ~256 gigs of RAM. > >>>>> > >>>>> A very approximate allocation of money is ~$15-20K per unit, but we > >>>>> could of course buy more if each machine turns out to be > significantly > >>>>> cheaper. All suggestions for CPUs and GPUs (esp. from Szilard) are > >>>>> welcome. We are somewhat open to AMD-based solutions, but wonder what > >>>>> the situation is with GPU acceleration, as so far we've been entirely > >>>>> Intel-based. Will it work with NVIDIA cards? Will we have to install > >> AMD > >>>>> GPUs? Does current Gromacs perform well on AMD-based rigs? > >>>>> > >>>>> Thank you! > >>>>> > >>>>> Alex > >>>>> > >>>>> -- > >>>>> Gromacs Users mailing list > >>>>> > >>>>> * Please search the archive at > >>>>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > >>>>> posting! > >>>>> > >>>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>>>> > >>>>> * For (un)subscribe requests visit > >>>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > or > >>>>> send a mail to gmx-users-requ...@gromacs.org. > >>>>> > >>>> -- > >>>> Gromacs Users mailing list > >>>> > >>>> * Please search the archive at > >>>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > >>>> posting! > >>>> > >>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>>> > >>>> * For (un)subscribe requests visit > >>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > >>>> send a mail to gmx-users-requ...@gromacs.org. > >>>> > >> -- > >> Gromacs Users mailing list > >> > >> * Please search the archive at > >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > >> posting! > >> > >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >> > >> * For (un)subscribe requests visit > >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > >> send a mail to gmx-users-requ...@gromacs.org. > >> > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
