<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=gb2312">
<META content="MSHTML 6.00.2800.1522" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=ΣΧΤ² color=#008000>Hi:</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>I've installed GROMACS for single and parrel in
my clusters. And these two version are stalled in /home/gromacs_s/ and
/home/gromacs_p/ respectively and both of them are not linked.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>When i used the single version, every thing is
ok.But when i used parrel version trouble is coming.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>If i qsub with more than 1 node ,the
outfile tell me the follows!(if i qsub with 1 node it is ok)</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>Reading file topol.tpr, VERSION 3.3 (single
precision)<BR>-------------------------------------------------------<BR>Program
mdrun, VERSION 3.3<BR>Source code file: init.c, line: 69</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>Fatal error:<BR>run input file topol.tpr was
made for 1
nodes,<BR>
while mdrun expected it to be for 5 nodes.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>I used the command is
"/home/gromacs_p/bin/grompp",and it finished successfully.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>Can you help me to fix it !</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>3X!</FONT></DIV></BODY></HTML>