This is make check reuslt ------------------------------------------------------------------------------------ 100% tests passed, 0 tests failed out of 27
Label Time Summary: GTest = 1.24 sec*proc (18 tests) IntegrationTest = 5.93 sec*proc (2 tests) MpiIntegrationTest = 0.44 sec*proc (1 test) UnitTest = 1.24 sec*proc (18 tests) Total Test time (real) = 204.82 sec [100%] Built target run-ctest [100%] Built target check _______________________________________________________________________________________ Meaning installation was fine. I have used gcc-6 as previously it was throwing error not to use gcc version latter than than 6.0 . On Tue, Aug 27, 2019 at 12:00 AM Navneet Kumar Singh <navneet...@gmail.com> wrote: > What kind of error is this. Previously Gromacs 2018.4 version was running > fine using GPU. But Now this error I am getting. > > _________________________________________________________ > > gmx mdrun -v -deffnm em > :-) GROMACS - gmx mdrun, 2016.5 (-: > > 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 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 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 2016.5 > Executable: /usr/local/gromacs/bin/gmx > Data prefix: /usr/local/gromacs > Working dir: /home/nitttr/Desktop/Hydroxy_chloroquine > Command line: > gmx mdrun -v -deffnm em > > > Back Off! I just backed up em.log to ./#em.log.7# > > Running on 1 node with total 16 cores, 32 logical cores, 1 compatible GPU > Hardware detected: > CPU info: > Vendor: Intel > Brand: Intel(R) Xeon(R) Silver 4110 CPU @ 2.10GHz > SIMD instructions most likely to fit this hardware: AVX_512 > SIMD instructions selected at GROMACS compile time: AVX_512 > > Hardware topology: Basic > GPU info: > Number of GPUs detected: 1 > #0: NVIDIA Tesla P4, compute cap.: 6.1, ECC: yes, stat: compatible > > Reading file em.tpr, VERSION 2016.5 (single precision) > Using 1 MPI thread > Using 32 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 > > Application clocks (GPU clocks) for Tesla P4 are (3003,1531) > > Back Off! I just backed up em.trr to ./#em.trr.7# > > Back Off! I just backed up em.edr to ./#em.edr.7# > > Steepest Descents: > Tolerance (Fmax) = 1.00000e+03 > Number of steps = 50000 > > ------------------------------------------------------- > Program: gmx mdrun, version 2016.5 > Source file: src/gromacs/gpu_utils/cudautils.cu (line 105) > > Fatal error: > HtoD cudaMemcpyAsync failed: invalid argument > > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > ------------------------------------------------------- > > -- > > > > > > > Thanks & Regards > _______________________________________________________ > > [image: photo] > *NAVNEET KUMAR* > Doctoral Student > Dept. of Pharmacoinformatics > National Institute of Pharmaceutical Education and Research, Sector 67, > S.A.S. Nagar - 160062, Punjab (INDIA) > P +918017967647 <+918017967647> | > E navneet...@gmail.com <navneet...@gmail.com> > <http://www.linkedin.com/in/navneet-kumar-74391814a/> > <http://facebook.com/xeon.singh> <http://instagram.com/snavneetkumar> > > Please consider your environmental responsibility. Before printing this > e-mail message, ask yourself whether you really need a hard copy. > > > > -- Thanks & Regards _______________________________________________________ [image: photo] *NAVNEET KUMAR* Doctoral Student Dept. of Pharmacoinformatics National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar - 160062, Punjab (INDIA) P +918017967647 <+918017967647> | E navneet...@gmail.com <navneet...@gmail.com> <http://www.linkedin.com/in/navneet-kumar-74391814a/> <http://facebook.com/xeon.singh> <http://instagram.com/snavneetkumar> Please consider your environmental responsibility. 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