<br>Hi Jahanshah,<br><br>Please keep these discussions on the list.., they may be of use to others. <br><br>First, you have to make sure that the restart was due to gromacs and not some other source. If the log-file doesn't show any errors, it could have been due to something else. Try to run your simulation again, starting from the last frame in the .trr file, and see if the same thing happens again. If it does, you can try to take that frame and set it up again with a modified .mdp, where you don't generate velocities. In addition, write to the energy file at every step. Then you can see whether before the crash there are sudden increases in one of the terms.
<br><br>Good luck,<br><br>Tsjerk<br><br>---------- Forwarded message ----------<br><span class="gmail_quote">From: <b class="gmail_sendername">jahanshah ashkani</b> <<a href="mailto:ashkani_2003@yahoo.com">ashkani_2003@yahoo.com
</a>><br>Date: May 11, 2006 5:37 PM<br>Subject: (A problem with GROMACS)<br>To: <a href="mailto:tsjerkw@gmail.com">tsjerkw@gmail.com</a><br><br></span><div><font size="4"> </font><div><font size="4">Daer professor Wassenaar,
</font></div><font size="4"> </font><div><font size="4">Thanks for your reply. After 40000 steps my PC restarted, automaticly. But there wasn't any error in log file. My PC is P4: CPU=2.4 Full, RAM=1G, Mainboard=MSI 865 p neo, HDD=80 plus and I ran
GROMACS3.2 on WindowsXP. </font></div><font size="4"> </font><div><font size="4">Thank you very much.</font></div><font size="4"> </font><div><font size="4"> </font></div><font size="4"> </font><div><font size="4">Sincerely yours,
</font></div></div><div><span class="sg"><font size="4"> </font><div><font size="4">Jahanshah Ashkani</font></div></span></div><div></div><div><span class="ad"><p>
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<p></p></span></div><br clear="all"><br>-- <br><br>Tsjerk A. Wassenaar, M.Sc.<br>Groningen Biomolecular Sciences and Biotechnology Institute (GBB)<br>Dept. of Biophysical Chemistry<br>University of Groningen<br>Nijenborgh 4
<br>9747AG Groningen, The Netherlands<br>+31 50 363 4336<br>