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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Sorry, I forgot to enclose the command line and output<br>
<br>
<br>
> mdrun-gpu -device "OpenMM:platform=Cuda,memtest=15,deviceid=0,force-device=yes" -deffnm md<br>
:-) G R O M A C S (-:<br>
<br>
Great Red Oystrich Makes All Chemists Sane<br>
<br>
:-) VERSION 4.5.5 (-:<br>
<br>
Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,<br>
Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, <br>
Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff, <br>
Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, <br>
Michael Shirts, Alfons Sijbers, Peter Tieleman,<br>
<br>
Berk Hess, David van der Spoel, and Erik Lindahl.<br>
<br>
Copyright (c) 1991-2000, University of Groningen, The Netherlands.<br>
Copyright (c) 2001-2010, The GROMACS development team at<br>
Uppsala University & The Royal Institute of Technology, Sweden.<br>
check out http://www.gromacs.org for more information.<br>
<br>
This program is free software; you can redistribute it and/or<br>
modify it under the terms of the GNU General Public License<br>
as published by the Free Software Foundation; either version 2<br>
of the License, or (at your option) any later version.<br>
<br>
:-) mdrun-gpu (-:<br>
<br>
Option Filename Type Description<br>
------------------------------------------------------------<br>
-s md.tpr Input Run input file: tpr tpb tpa<br>
-o md.trr Output Full precision trajectory: trr trj cpt<br>
-x md.xtc Output, Opt. Compressed trajectory (portable xdr format)<br>
-cpi md.cpt Input, Opt. Checkpoint file<br>
-cpo md.cpt Output, Opt. Checkpoint file<br>
-c md.gro Output Structure file: gro g96 pdb etc.<br>
-e md.edr Output Energy file<br>
-g md.log Output Log file<br>
-dhdl md.xvg Output, Opt. xvgr/xmgr file<br>
-field md.xvg Output, Opt. xvgr/xmgr file<br>
-table md.xvg Input, Opt. xvgr/xmgr file<br>
-tablep md.xvg Input, Opt. xvgr/xmgr file<br>
-tableb md.xvg Input, Opt. xvgr/xmgr file<br>
-rerun md.xtc Input, Opt. Trajectory: xtc trr trj gro g96 pdb cpt<br>
-tpi md.xvg Output, Opt. xvgr/xmgr file<br>
-tpid md.xvg Output, Opt. xvgr/xmgr file<br>
-ei md.edi Input, Opt. ED sampling input<br>
-eo md.edo Output, Opt. ED sampling output<br>
-j md.gct Input, Opt. General coupling stuff<br>
-jo md.gct Output, Opt. General coupling stuff<br>
-ffout md.xvg Output, Opt. xvgr/xmgr file<br>
-devout md.xvg Output, Opt. xvgr/xmgr file<br>
-runav md.xvg Output, Opt. xvgr/xmgr file<br>
-px md.xvg Output, Opt. xvgr/xmgr file<br>
-pf md.xvg Output, Opt. xvgr/xmgr file<br>
-mtx md.mtx Output, Opt. Hessian matrix<br>
-dn md.ndx Output, Opt. Index file<br>
-multidir md Input, Opt., Mult. Run directory<br>
<br>
Option Type Value Description<br>
------------------------------------------------------<br>
-[no]h bool no Print help info and quit<br>
-[no]version bool no Print version info and quit<br>
-nice int 0 Set the nicelevel<br>
-deffnm string md Set the default filename for all file options<br>
-xvg enum xmgrace xvg plot formatting: xmgrace, xmgr or none<br>
-[no]pd bool no Use particle decompostion<br>
-dd vector 0 0 0 Domain decomposition grid, 0 is optimize<br>
-npme int -1 Number of separate nodes to be used for PME, -1<br>
is guess<br>
-ddorder enum interleave DD node order: interleave, pp_pme or cartesian<br>
-[no]ddcheck bool yes Check for all bonded interactions with DD<br>
-rdd real 0 The maximum distance for bonded interactions with<br>
DD (nm), 0 is determine from initial coordinates<br>
-rcon real 0 Maximum distance for P-LINCS (nm), 0 is estimate<br>
-dlb enum auto Dynamic load balancing (with DD): auto, no or yes<br>
-dds real 0.8 Minimum allowed dlb scaling of the DD cell size<br>
-gcom int -1 Global communication frequency<br>
-[no]v bool no Be loud and noisy<br>
-[no]compact bool yes Write a compact log file<br>
-[no]seppot bool no Write separate V and dVdl terms for each<br>
interaction type and node to the log file(s)<br>
-pforce real -1 Print all forces larger than this (kJ/mol nm)<br>
-[no]reprod bool no Try to avoid optimizations that affect binary<br>
reproducibility<br>
-cpt real 15 Checkpoint interval (minutes)<br>
-[no]cpnum bool no Keep and number checkpoint files<br>
-[no]append bool yes Append to previous output files when continuing<br>
from checkpoint instead of adding the simulation<br>
part number to all file names<br>
-maxh real -1 Terminate after 0.99 times this time (hours)<br>
-multi int 0 Do multiple simulations in parallel<br>
-replex int 0 Attempt replica exchange every # steps<br>
-reseed int -1 Seed for replica exchange, -1 is generate a seed<br>
-[no]ionize bool no Do a simulation including the effect of an X-Ray<br>
bombardment on your system<br>
-device string OpenMM:platform=Cuda,memtest=15,deviceid=0,force-device=yes Device option<br>
string<br>
<br>
<br>
Back Off! I just backed up md.log to ./#md.log.1#<br>
Reading file md.tpr, VERSION 4.5.5 (double precision)<br>
<br>
Back Off! I just backed up md.edr to ./#md.edr.1#<br>
<br>
WARNING: OpenMM does not support leap-frog, will use velocity-verlet integrator.<br>
<br>
<br>
WARNING: OpenMM supports only Andersen thermostat with the md/md-vv/md-vv-avek integrators.<br>
<br>
<br>
WARNING: OpenMM provides contraints as a combination of SHAKE, SETTLE and CCMA. Accuracy is based on the SHAKE tolerance set by the "shake_tol" option.<br>
<br>
<br>
WARNING: Non-supported GPU selected (#0, GeForce GTX 580), forced continuing.Note, that the simulation can be slow or it migth even crash.<br>
<br>
<br>
Pre-simulation ~15s memtest in progress...done, no errors detected<br>
starting mdrun 'Protein in water'<br>
-1 steps, infinite ps.<br>
Killed<br>
<br>
<div style="font-family: Times New Roman; color: rgb(0, 0, 0); font-size: 16px;">
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<div style="direction: ltr;" id="divRpF721829"><font color="#000000" face="Tahoma" size="2"><b>From:</b> Efrat Exlrod<br>
<b>Sent:</b> Monday, February 20, 2012 11:33 AM<br>
<b>To:</b> gmx-users@gromacs.org<br>
<b>Subject:</b> Gromacs-GPU benchmark test killed after exhausting the memory<br>
</font><br>
</div>
<div></div>
<div>
<div style="direction: ltr; font-family: Tahoma; color: rgb(0, 0, 0); font-size: 10pt;">
Hi,<br>
<br>
I have Gromacs- GPU version 4.5.5 and GTX 580. <br>
I run dhfr-solv-PME benchmark test (see below) and my run is killed after couple of hours when it exhausts all the computer memory, including the swap (2G + 4G swap).<br>
Has anyone encountered this problem? What do I do wrong? <br>
<br>
Thanks, Efrat</div>
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