This is the output with gromacs 2018 and cuda 9 -------------------------------------------------------Program: gmx mdrun, version 2018Source file: src/gromacs/gpu_utils/gpu_utils.cu (line 735)Function: void findGpus(gmx_gpu_info_t*) Assertion failed:Condition: cudaSuccess == cudaPeekAtLastError()Should be cudaSuccess For more information and tips for troubleshooting, please check the GROMACSwebsite at http://www.gromacs.org/Documentation/Errors---------- -----------------------------------------------------
and this is the log Log file opened on Fri Feb 16 07:49:19 2018Host: draco pid: 20855 rank ID: 0 number of ranks: 1 :-) GROMACS - gmx mdrun, 2018 (-: GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl 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) 2001-2017, The GROMACS development team atUppsala University, Stockholm University andthe 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 itunder the terms of the GNU Lesser General Public Licenseas published by the Free Software Foundation; either version 2.1of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2018Executable: /usr/local/gromacs/bin/gmxData prefix: /usr/local/gromacsWorking dir: /home/osmany/Downloads/RASCommand line: gmx mdrun -deffnm md GROMACS version: 2018Precision: singleMemory model: 64 bitMPI library: thread_mpiOpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)GPU support: CUDASIMD instructions: SSE4.1FFT library: fftw- 3.3.7-sse2-avxRDTSCP usage: disabledTNG support: enabledHwloc support: hwloc-1.11.6Tracing support: disabledBuilt on: 2018-02-14 14:05:11Built by: osmany@draco [CMAKE]Build OS/arch: Linux 4.14.0-3- amd64 x86_64Build CPU vendor: IntelBuild CPU brand: Intel(R) Core(TM)2 Quad CPU Q9650 @ 3.00GHzBuild CPU family: 6 Model: 23 Stepping: 10Build CPU features: apic clfsh cmov cx8 cx16 intel lahf mmx msr pdcm pse sse2 sse3 sse4.1 ssse3C compiler: /usr/bin/gcc-6 GNU 6.4.0C compiler flags: - msse4.1 -O3 -DNDEBUG -funroll-all-loops -fexcess- precision=fast C++ compiler: /usr/bin/g++-6 GNU 6.4.0C++ compiler flags: -msse4.1 -std=c++11 -O3 -DNDEBUG -funroll-all- loops -fexcess-precision=fast CUDA compiler: /usr/lib/nvidia- cuda-toolkit/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2017 NVIDIA Corporation;Built on Fri_Sep__1_21:08:03_CDT_2017;Cuda compilation tools, release 9.0, V9.0.176CUDA compiler flags:-gencode;arch=compute_30,code=sm_30;- gencode;arch=compute_35,code=sm_35;- gencode;arch=compute_37,code=sm_37;- gencode;arch=compute_50,code=sm_50;- gencode;arch=compute_52,code=sm_52;- gencode;arch=compute_60,code=sm_60;- gencode;arch=compute_61,code=sm_61;- gencode;arch=compute_70,code=sm_70;- gencode;arch=compute_70,code=compute_70;-use_fast_math;- D_FORCE_INLINES;; ;-msse4.1;-std=c++11;-O3;-DNDEBUG;-funroll-all- loops;-fexcess-precision=fast;CUDA driver: 9.0CUDA runtime: 9.0 ---------------------------------------------------------------------- Osmany -----Original Message-----From: Szilárd Páll <pall.szil...@gmail.com>Re ply-to: gmx-users@gromacs.orgTo: Discussion list for GROMACS users <gmx -us...@gromacs.org>Subject: Re: [gmx-users] GPU problem with running gromacs.2018Date: Thu, 15 Feb 2018 18:23:05 +0100 Please provide a full log file output.--Szilárd On Thu, Feb 15, 2018 at 6:11 PM, Osmany Guirola Cruz<osmany.guirola@bio comp.cigb.edu.cu> wrote: > Hi > > I am having problems running mdrun command compiled with GPU > support(cuda 9.0). > here is the output of the mdrun command.... > > ........ > Using 1 MPI thread > Using 4 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 > > > WARNING: Just caught a previously occurred CUDA error (no kernel > image > is available for execution on the device), will try to continue. > > > ------------------------------------------------------- > Program: gmx mdrun, version 2016.4 > Source file: src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu (line 740) > > Fatal error: > cudaFuncSetCacheConfig failed: invalid device function > > For more information and tips for troubleshooting, please check the > GROMACS > website at http://www.gromacs.org/Documentation/Errors > ............... > > > Thanks. > Osmany > > -- > 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.