On Wed, Feb 25, 2015 at 1:21 PM, Carmen Di Giovanni <cdigi...@unina.it> wrote: > A special thank you to Szilárd Páll for the good advices in "GPU low > performance discussion". > The perfomance calculation is much improved after its suggestions. >
I'm glad it helped. Could you post the changes you made to your mdp/command line and the results these gave? It would allow others to learn from it. > Dear GROMACS users and developers, > > we are thinking to buy a new tyan server machine with these features: > > SERVER SYSTEM TYAN FT48 - Tower/Rack,Dual Xeon ,8xSATA > > N. 2 CPU INTEL XEON E5-2620 2.0Ghz - 6 CORE 15MCache LGA2011 > > N. 4 Scheda Video Nvidia GTX980, 4GB GDDR5,PCIE 3.0 , 2DVI, HD > > N. 4 DDR3 8 GB 1600 Mhz > HARD DISK 1 TB SATA 3 WD > > I known that the GTX980 offer good performance for GROMACS 5.0 > What are your views about this ? That CPU-GPU combination will give heavily CPU-bound GROMACS runs, those GTX 980s are 1.5-2x faster than what you can use with those CPUs - conversely, if you'd get 6-core 3 GHz CPUs, you'll see a huge, nearly 50% improvement in performance. This will change in the futur, but at least with GROMACS v5.1 and earlier, the performance on this machine won't be much higher than with a single fast CPU and one GTX 980. For better performance with GROMACS, consider getting better CPUs in this machine or for the same (or less) money get two workstations with i7 4930K or 4960X CPUs. -- Szilárd > Thank you in advance > Carmen > > > > > Carmen Di Giovanni, PhD > Postdoctoral Researcher > Dept. of Pharmacy > "Drug Discovery Lab" > University of Naples "Federico II" > Via D. Montesano, 49 > 80131 Naples > Tel.: ++39 081 678623 > Fax: ++39 081 678100 > Email: cdigi...@unina.it -- 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.
