Hi, Yes, one chip on the dual chip K80 GPU (as long as it's cooled well) will be roughly as fast as a K40 with GROMACS.
Otherwise, the setup looks well-balanced, it should give good performance with GROMACS! Note that you can save money on: - SSD which is not necessary for GROMACS production runs (analysis can make use of it, though); - 128 GB of memory is *far* more than what you'll need for most GROMACS production runs; - QDR Infiniband is good, but you only need it if you plan to run across multiple nodes. Cheers, -- Szilárd On Tue, Aug 18, 2015 at 11:43 PM, Zheng Ruan <zruan1...@gmail.com> wrote: > Hi gromacs users, > > Our lab decides to buy some exclusive computational resources for MD > using gromacs. The HPC center in our university offers 2 options. I > guess some of you are using K80 GPU right now so I'd like to hear your > suggestions/experiences about it. > > option 1 (Tesla K40): > * Dual Intel Xeon E5-2680 v3, 12C, 2.5GHz, 2133MHz RAM, 120W > * 128GB, DDR4-2133 ECC, 2R (8 x 16GB) > * 256GB SSD, 2.5", SATA, 6Gbps, MLC > * NVIDIA Tesla K40m > * InfiniBand HCA, True Scale QLE7340, 1-port QSFP QDR memfree > * dual power supply > * 5-Year Warranty > * 5-Year GPU Support > $14,228.22 total > > option 2 (Tesla K80): > * Dual Intel Xeon E5-2680 v3, 12C, 2.5GHz, 2133MHz RAM, 120W > * 128GB, DDR4-2133 ECC, 2R (8 x 16GB) > * 256GB SSD, 2.5", SATA, 6Gbps, MLC > * NVIDIA Tesla K80m > * InfiniBand HCA, True Scale QLE7340, 1-port QSFP QDR memfree > * dual power supply > * 5-Year Warranty > * 5-Year GPU Support > $15,524.18 total > > We are now running MD for systems with about 40000 atoms and getting > 100ns/day performance using 2 K40 GPU. Will K80 GPU act like 2 K40 as > advertised in the website (http://www.gromacs.org/)? > > Thank you! > > Ruan > -- > 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.