Hi, Whether investing in one of the fastest or two medium-high end GPU depends on your workload: system size, type of run, single or multiple simulations, etc. If you have multiple simulations you can run independently or coupled only weakly in ensemble runs (e.g. using -multidir), multiple mid-tier GPUs will be a better investment. On the other hand, if single simulation performance is what you want to maximize and you have a relatively small simulation system (e.g. 50k atoms), you will be better off with a single fast GPU.
Regarding your CPU choice, I suggest you consider alternatives: e.g. a Ryzen 3800X will cost a lot less and will be faster. Xeon generally does not have much benefit for the use-case in question. Cheers, -- Szilárd On Tue, Feb 18, 2020 at 3:21 PM hairul.ik...@gmail.com < hairul.ik...@gmail.com> wrote: > Hello, > > Previously, I have helped building a workstation for my fellow > researcher who heavily uses GROMACS for his MD simulations, with the > following base specs: > > -CPU: 8 cores (Xeon E2278G) > -RAM: 32GB > -GPU: 1x RTX2080Ti > > > With this setup, he managed to shrink down each simulation runtime to, > say approximately 12 hours, compared to previous system (purely CPU > only, no GPU support), which took days to complete. > > > 1) Based on the current progress, we plan to build another system > (which will also run GROMACS most of the time) using the existing > workstation as reference. But currently we are unsure which setup > (Option 1 vs Option 2) will GENERALLY give shortest/fastest runtime, > when running the same set of GROMACS simulation : > > > Option 1: > Retain same CPU, RAM and GPU specs (1x RTX2080Ti) > > > Option 2: > Retain same CPU and RAM specs, but GPU wise, use 2x RTX 2070S instead > of 1x RTX2080Ti > > > 2) Besides building another system, we are considering to upgrade the > existing system, too. For example, assuming the system has the > expansion capability (enough PCI-e 16x slots, power supply), will > adding another card (making it 2x RTX2080Ti instead of 1x RTX2080Ti) > into existing setup will significantly cut down current runtime? If > yes, by how much time reduction can we expect generally with this > upgrade? > > > Appreciate if someone can share their thoughts and experience. > Thank you! > > > -Hairul > -- > 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.