[gmx-users] HtoD cudaMemcpyAsync failed: invalid argument
Navneet Kumar Singh
navneetcdl at gmail.com
Mon Aug 26 20:44:17 CEST 2019
Currently I am using only gromacs16.5. As this have *"PLEASE NOTE* that the
current versions do support lone pair construction on halogens, however the
current construction is only compatible with GROMACS-2016.x and by using
gmx grompp -maxwarn 1 to override the warning about lone pair construction."
I was unable to understand this "For all other GROMACS versions, you will
have to manually edit the topology to use "3fad" construction and
appropriate atom numbers."as I was using 2018.4. So I switched to
version-16. But now trapped in this HtoD cudaMemcpyAsync failed: invalid
argumenterror.
On Tue, Aug 27, 2019 at 12:09 AM Mark Abraham <mark.j.abraham at gmail.com>
wrote:
> Hi,
>
> You're running 2016.x which had a bug, not the 2018.x you thought you were
> using. Use GMXRC or your cluster's modules to select the version you want
> to use in the terminal or script that you want to use.
>
> Mark
>
> On Mon, 26 Aug 2019 at 20:34, Navneet Kumar Singh <navneetcdl at 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 navneetcdl at gmail.com <navneetcdl at 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.
> > --
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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 navneetcdl at gmail.com <navneetcdl at 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.
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