Hello After building GROMACS with GPU support and running some simple MD, I am only getting ~20ns/day (which is what I would expect to get out of my i7-6700k cpu only. My machine currently has a 1080 GTX in it, which should even on moderately large systems, be getting ~100ns/day)
I've tried launching a mdrun with with the following command: gmx mdrun -deffnm md_0_1 -gpu_id 0 -nb gpu With the following in my md.mdp file: ; Neighborsearching cutoff-scheme = Verlet The top of the log file for the mdrun notes: Running on 1 node with total 4 cores, 8 logical cores, 1 compatible GPU > Hardware detected: > CPU info: > Vendor: GenuineIntel > Brand: Intel(R) Core(TM) i7-6700K CPU @ 4.00GHz > SIMD instructions most likely to fit this hardware: AVX2_256 > SIMD instructions selected at GROMACS compile time: AVX2_256 > GPU info: > Number of GPUs detected: 1 > #0: NVIDIA GeForce GTX 1080, compute cap.: 6.1, ECC: no, stat: > compatible > Reading file md_0_1.tpr, VERSION 5.1.2 (single precision) > Changing nstlist from 10 to 40, rlist from 1 to 1.099 > Using 1 MPI thread > Using 8 OpenMP threads > 1 GPU user-selected for this run. > Mapping of GPU ID to the 1 PP rank in this node: 0 > The output of *nvidia-smi *on my machine is: hu Jul 14 11:25:04 2016 > > +-----------------------------------------------------------------------------+ > | NVIDIA-SMI 367.27 Driver Version: 367.27 > | > > |-------------------------------+----------------------+----------------------+ > | GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. > ECC | > | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute > M. | > > |===============================+======================+======================| > | 0 GeForce GTX 1080 Off | 0000:01:00.0 On | > N/A | > | 30% 41C P8 7W / 180W | 730MiB / 8113MiB | 3% > Default | > > +-------------------------------+----------------------+----------------------+ > > > > +-----------------------------------------------------------------------------+ > | Processes: GPU > Memory | > | GPU PID Type Process name Usage > | > > |=============================================================================| > | 0 1035 G /usr/lib/xorg/Xorg > 424MiB | > | 0 2132 G compiz > 103MiB | > | 0 5296 G ...s-passed-by-fd --v8-snapshot-passed-by-fd > 59MiB | > | 0 14079 G ...s-passed-by-fd --v8-snapshot-passed-by-fd > 31MiB | > | 0 14234 G ...ing<BrotliEncoding --disable-features=Doc > 108MiB | > > +-----------------------------------------------------------------------------+ and output of *nvcc --version* is: nvcc: NVIDIA (R) Cuda compiler driver > Copyright (c) 2005-2015 NVIDIA Corporation > Built on Tue_Aug_11_14:27:32_CDT_2015 > Cuda compilation tools, release 7.5, V7.5.17 Does anyone have any ideas what the problem might be? Thanks! -- 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.