[gmx-users] floating point exception

[Mr.Sridhar]

Hello gmx users

In one of my MD run jobs the job terminated with an error saying,
             "Floating exception - core dumped".
I was running MD simulations for a protien and the same protein with a
point mutation in it. MD ran well for Wildtype but for mutant type even at
the stage of Energy Minimization its giving this error. The log message is
##########################################################################
                     Gnomes, ROck Monsters And Chili Sauce

                            :-)  VERSION 3.1.4  (-:


       Copyright (c) 1991-2002, University of Groningen, The Netherlands
         This program is free software; you can redistribute it and/or
          modify it under the terms of the GNU General Public License
         as published by the Free Software Foundation; either version 2
             of the License, or (at your option) any later version.

                              :-)  cron_squid  (-:

Option     Filename  Type          Description
------------------------------------------------------------
  -s b4em_WT_N453S.tpr  Input         Generic run input: tpr tpb tpa
  -o em_WT_N453S.trr  Output        Full precision trajectory: trr trj
  -x       traj.xtc  Output, Opt.  Compressed trajectory (portable xdr
format)
  -c em_WT_N453S.gro  Output        Generic structure: gro g96 pdb
  -e em_WT_N453S.edr  Output        Generic energy: edr ene
  -g em_WT_N453S.log  Output        Log file
-dgdl      dgdl.xvg  Output, Opt.  xvgr/xmgr file
-table    table.xvg  Input, Opt.   xvgr/xmgr file
-rerun    rerun.xtc  Input, Opt.   Generic trajectory: xtc trr trj gro g96
pdb
 -ei        sam.edi  Input, Opt.   ED sampling input
 -eo        sam.edo  Output, Opt.  ED sampling output
  -j       wham.gct  Input, Opt.   General coupling stuff
 -jo        bam.gct  Input, Opt.   General coupling stuff
-ffout      gct.xvg  Output, Opt.  xvgr/xmgr file
-devout   deviatie.xvg  Output, Opt.  xvgr/xmgr file
-runav  runaver.xvg  Output, Opt.  xvgr/xmgr file
 -pi       pull.ppa  Input, Opt.   Pull parameters
 -po    pullout.ppa  Output, Opt.  Pull parameters
 -pd       pull.pdo  Output, Opt.  Pull data output
 -pn       pull.ndx  Input, Opt.   Index file
-mtx         nm.mtx  Output, Opt.  Hessian matrix

      Option   Type  Value  Description
------------------------------------------------------
      -[no]h   bool     no  Print help info and quit
      -[no]X   bool     no  Use dialog box GUI to edit command line
options
       -nice    int     19  Set the nicelevel
     -deffnm string         Set the default filename for all file options
         -np    int      1  Number of nodes, must be the same as used for
                            grompp
      -[no]v   bool     no  Be loud and noisy
-[no]compact   bool    yes  Write a compact log file
  -[no]multi   bool     no  Do multiple simulations in parallel (only with
-np
                            > 1)
   -[no]glas   bool     no  Do glass simulation with special long range
                            corrections
 -[no]ionize   bool     no  Do a simulation including the effect of an
X-Ray
                            bombardment on your system

Reading file b4em_WT_N453S.tpr, VERSION 3.1.4 (single precision)
Reading file b4em_WT_N453S.tpr, VERSION 3.1.4 (single precision)
Steepest Descents:
   Tolerance         =  1.00000e+03
   Number of steps   =         4000
batch3.sh: 286118 Floating exception - core dumped
##############################################################################
All the conditions of Energy minimization and MD are same for both the
proteins.
I don't understand the problem. Is it problem with hardware ?
Any suggessions to rectify this problem ?

Thank you.

sridhar