Hi, As you can see towards the end of the log file, mdrun observes that the GPU/CPU force time is 0.794. That means that despite the auto-tuning, mdrun found it was best that the GPU lie idle for ~20% of the time spent computing forces. It's also idle for all the other parts, which is about 30% of the total run time in your case. So your GPU is indeed idle about half the time. Unfortunately, mdrun needs roughly balanced expenditure on CPU vs GPU hardware, so there's not much to be done about this situation. The 2016 release will likely improve the CPU side by more than the GPU side, at least. We are working on various approaches to improve this, but they're not ready yet. The advice at http://onlinelibrary.wiley.com/enhanced/exportCitation/doi/10.1002/jcc.24030 is still good.
Mark On Sun, Jul 17, 2016 at 10:57 PM Vito Spadavecchio <spadavecc...@gmail.com> wrote: > Just wanted to ping this and see if anyone had any ideas :) > > On Fri, Jul 15, 2016 at 10:30 AM, Vito Spadavecchio < > spadavecc...@gmail.com> > wrote: > > > My apologies! I meant to include the logfile as well. You can view it > > here: > > > > https://www.dropbox.com/s/8ddm226gpgs5kpr/md_0_2.log?dl=0 > > > > Thanks! > > > > On Fri, Jul 15, 2016 at 2:45 AM, Justin Lemkul <jalem...@vt.edu> wrote: > > > >> > >> > >> On 7/14/16 10:35 PM, Vito Spadavecchio wrote: > >> > >>> Szilard > >>> > >>> You are correct; I misspoke. It appears that the GPU is doing > >>> *something*, > >>> but I it would seem it is severely under performing (near the point > where > >>> its basically doing nothing). > >>> > >>> the entire log, not just parts, in particular we want to see the > >>> > >>>> header, perf table > >>>> > >>>> > >>> xyz@Turing:~/Desktop/xyz_MD/APO_xyz$ gmx mdrun -deffnm md_0_2 -nb gpu > >>> :-) GROMACS - gmx mdrun, VERSION 5.1.2 (-: > >>> > >>> GROMACS is written by: > >>> Emile Apol Rossen Apostolov Herman J.C. Berendsen Par > >>> Bjelkmar > >>> Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian > >>> Fritsch > >>> Gerrit Groenhof Christoph Junghans Anca Hamuraru Vincent > >>> Hindriksen > >>> Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten > >>> Kutzner > >>> > >>> Per Larsson Justin A. Lemkul Magnus Lundborg Pieter > >>> Meulenhoff > >>> Erik Marklund Teemu Murtola Szilard Pall Sander > Pronk > >>> Roland Schulz Alexey Shvetsov Michael Shirts Alfons > >>> Sijbers > >>> Peter Tieleman Teemu Virolainen Christian Wennberg Maarten > Wolf > >>> and the project leaders: > >>> Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel > >>> > >>> Copyright (c) 1991-2000, University of Groningen, The Netherlands. > >>> Copyright (c) 2001-2015, The GROMACS development team at > >>> Uppsala University, Stockholm University and > >>> the Royal Institute of Technology, Sweden. > >>> check out http://www.gromacs.org for more information. > >>> > >>> GROMACS is free software; you can redistribute it and/or modify it > >>> under the terms of the GNU Lesser General Public License > >>> as published by the Free Software Foundation; either version 2.1 > >>> of the License, or (at your option) any later version. > >>> > >>> GROMACS: gmx mdrun, VERSION 5.1.2 > >>> Executable: /usr/local/gromacs/bin/gmx > >>> Data prefix: /usr/local/gromacs > >>> Command line: > >>> gmx mdrun -deffnm md_0_2 -nb gpu > >>> > >>> > >>> Back Off! I just backed up md_0_2.log to ./#md_0_2.log.1# > >>> > >>> 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_2.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 compatible GPU is present, with ID 0 > >>> 1 GPU auto-selected for this run. > >>> Mapping of GPU ID to the 1 PP rank in this node: 0 > >>> > >>> > >>> Back Off! I just backed up md_0_2.trr to ./#md_0_2.trr.1# > >>> > >>> Back Off! I just backed up md_0_2.xtc to ./#md_0_2.xtc.1# > >>> > >>> Back Off! I just backed up md_0_2.edr to ./#md_0_2.edr.1# > >>> starting mdrun 'Protein in water' > >>> 500000 steps, 1000.0 ps. > >>> > >>> > >>> - the output of nvidia-smi dmon executing *during* mdrun's execution > >>> > >>> > >>> heres a snapshot: > >>> > >>> # gpu pwr temp sm mem enc dec mclk pclk > >>> > >>>> # Idx W C % % % % MHz MHz > >>>> 0 117 51 56 3 0 0 4513 1847 > >>>> 0 115 52 54 3 0 0 4513 1847 > >>>> 0 117 52 47 3 0 0 4513 1847 > >>>> 0 101 52 52 3 0 0 4513 1848 > >>>> 0 119 53 54 3 0 0 4513 1847 > >>>> 0 115 53 54 3 0 0 4513 1848 > >>>> 0 106 54 54 3 0 0 4513 1848 > >>>> 0 118 54 54 3 0 0 4513 1849 > >>>> 0 94 54 52 3 0 0 4513 1848 > >>>> 0 110 55 52 3 0 0 4513 1849 > >>>> 0 116 55 53 3 0 0 4513 1854 > >>>> 0 126 55 51 3 0 0 4513 1854 > >>>> 0 119 56 51 3 0 0 4513 1855 > >>>> 0 116 56 52 3 0 0 4513 1855 > >>>> 0 116 56 53 3 0 0 4513 1855 > >>>> 0 120 57 53 3 0 0 4513 1855 > >>>> 0 113 57 54 3 0 0 4513 1855 > >>>> > >>>> > >>> and here's the tail of the performance in .log > >>> > >>> Reading file md_0_2.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 compatible GPU is present, with ID 0 > >>>> 1 GPU auto-selected for this run. > >>>> Mapping of GPU ID to the 1 PP rank in this node: 0 > >>>> > >>>> Back Off! I just backed up md_0_2.trr to ./#md_0_2.trr.1# > >>>> Back Off! I just backed up md_0_2.xtc to ./#md_0_2.xtc.1# > >>>> Back Off! I just backed up md_0_2.edr to ./#md_0_2.edr.1# > >>>> starting mdrun 'Protein in water' > >>>> 500000 steps, 1000.0 ps. > >>>> Writing final coordinates. > >>>> Back Off! I just backed up md_0_2.gro to ./#md_0_2.gro.1# > >>>> Core t (s) Wall t (s) (%) > >>>> Time: 25285.344 3409.337 741.6 > >>>> 56:49 > >>>> (ns/day) (hour/ns) > >>>> Performance: 25.342 0.947 > >>>> gcq#11: "She's Not Bad, She's Just Genetically Mean" (Captain > Beefheart) > >>>> > >>>> > >>>> As we can see, there is *something* running on the GPU (process id: > >>> 30784), > >>> but its never more than 135MiB of memory being used and only uses a > very > >>> small portion of the gpus power. > >>> > >>> Any thoughts are greatly appreciated! > >>> > >>> > >> You cut out the part of the .log file that shows how mdrun actually > spent > >> its time. This is perhaps the most valuable information. This is why > >> Szilard asked for you to share a complete .log file (upload it > somewhere, > >> post a URL) so we can see all relevant details. > >> > >> -Justin > >> > >> > >> > >>> > >>> > >>> > >>> > >>> > >>> On Thu, Jul 14, 2016 at 4:54 PM, Szilárd Páll <pall.szil...@gmail.com> > >>> wrote: > >>> > >>> Hi, > >>>> > >>>> If mdrun claims it's using the GPU and you see no errors (and results > >>>> look reasonable), the GPU is likely being used. That nvidia-smi is not > >>>> showing it is admittedly strange. However, this truncated log output > >>>> does not confirm much, e.g. it does not show the performance table and > >>>> the final performance. > >>>> > >>>> Could you please run again and look at (and share if approapriate): > >>>> - the entire log, not just parts, in particular we want to see the > >>>> header, perf table > >>>> - the output of nvidia-smi dmon executing *during* mdrun's execution > >>>> (this monitors the device continuously) > >>>> > >>>> Cheers, > >>>> > >>>> -- > >>>> Szilárd > >>>> > >>>> > >>>> On Thu, Jul 14, 2016 at 8:28 PM, Vito Spadavecchio > >>>> <spadavecc...@gmail.com> wrote: > >>>> > >>>>> 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. > >>>> -- > >>>> 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. > >>>> > >>>> > >> -- > >> ================================================== > >> > >> Justin A. Lemkul, Ph.D. > >> Ruth L. Kirschstein NRSA Postdoctoral Fellow > >> > >> Department of Pharmaceutical Sciences > >> School of Pharmacy > >> Health Sciences Facility II, Room 629 > >> University of Maryland, Baltimore > >> 20 Penn St. > >> Baltimore, MD 21201 > >> > >> jalem...@outerbanks.umaryland.edu | (410) 706-7441 > >> http://mackerell.umaryland.edu/~jalemkul > >> > >> ================================================== > >> > >> -- > >> 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? 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