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<DIV><FONT face=Ó×Ô² color=#008000>Hi :</FONT></DIV>
<DIV><FONT face=Ó×Ô² color=#008000>Mark, thanks for your advice.</FONT></DIV>
<DIV><FONT face=Ó×Ô² color=#008000></FONT> </DIV>
<DIV><FONT face=Ó×Ô² color=#008000>But i only use the single-processor.And the
enviourment is RedHat 9.0 with gromacs 3.3.1.</FONT></DIV>
<DIV><FONT face=Ó×Ô² color=#008000></FONT> </DIV>
<DIV><FONT face=Ó×Ô² color=#008000>what is other problem of this
error</FONT></DIV>
<DIV><FONT face=Ó×Ô² color=#008000></FONT> </DIV>
<DIV>Date: Sun, 2 Jul 2006 15:17:53 +1000 (EST)<BR>From: "Mark Abraham" <<A
href="mailto:mark.abraham@anu.edu.au">mark.abraham@anu.edu.au</A>><BR>Subject:
Re: [gmx-users] MD run end abnormally<BR>To: "Discussion list for GROMACS users"
<<A
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A>><BR>Message-ID:<BR><<A
href="mailto:2028.150.101.115.79.1151817473.squirrel@sqmail.anu.edu.au">2028.150.101.115.79.1151817473.squirrel@sqmail.anu.edu.au</A>><BR>Content-Type:
text/plain;charset=iso-8859-1<BR><BR>> Hi:<BR>><BR>> I install GMX FFTW
MPI in my own folders. And then i used a begin<BR>> structure which performed
well at other computers to test the GMX<BR>> programme.<BR>><BR>> What
is strange to me is that the job can run well at begginning time but<BR>>
after a while the CPU was not still busy, and the output file was not<BR>>
change. I chencked the log file. There is no reason. And i used g_energy<BR>>
to check the condition of MD.But the "Potential"Kinetic En."<BR>>
"Temperature" were all in equilibrium.<BR>><BR>> Every time the error came
with different step. Some time is 50000 step.<BR>> Some time is 2445001
.<BR>><BR>> What is the error? How can i fix it.<BR><BR>It sounds like you
are using a Windows MPI environment that isn't working<BR>properly. Test
single-processor calculations to see they work OK. If so,<BR>try to eliminate
other processes running on the machines, and turn off any<BR>auto-hibernation
stuff.<BR><BR>Mark<BR></DIV>
<DIV><FONT face=Ó×Ô² color=#008000></FONT> </DIV>
<DIV> </DIV><FONT face=Ó×Ô² color=#008000>
<DIV><BR>×£ </DIV>
<DIV> </DIV>
<DIV>ºÃ</DIV>
<DIV> </DIV>
<DIV>*************************************************<BR>Ji
Qing£¨¼ªÇࣩ<BR>Institute of Chemistry, Chinese Academy of
Sciences<BR>£¨ÖпÆÔº»¯Ñ§Ëù£©<BR>Tel: 0086-10-62562894
£¬82618423<BR>*************************************************</DIV>
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