Re: [gmx-users] Spec'ing for new machines (again!)
Hi Szilárd, We haven't decided yet on what price point& performance level we would be settling on, but this is overall great advice, thanks a lot. Alex On 4/21/2020 4:32 PM, Szilárd Páll wrote: 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 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 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 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 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
Re: [gmx-users] Spec'ing for new machines (again!)
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 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 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 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 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
Re: [gmx-users] Spec'ing for new machines (again!)
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 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 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 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.
Re: [gmx-users] Spec'ing for new machines (again!)
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 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 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 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.
Re: [gmx-users] Spec'ing for new machines (again!)
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 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 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.
Re: [gmx-users] Spec'ing for new machines (again!)
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 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 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.
Re: [gmx-users] Spec'ing for new machines (again!)
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 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.
[gmx-users] Spec'ing for new machines (again!)
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.
