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<DIV><FONT face=Ó×Ô² color=#008000>Hi:</FONT></DIV>
<DIV><FONT face=Ó×Ô² color=#008000></FONT> </DIV>
<DIV><FONT face=Ó×Ô² color=#008000>I install GMX FFTW MPI in my own folders.
And then i used a begin structure which performed well at other computers
to test the GMX programme.</FONT></DIV>
<DIV><FONT face=Ó×Ô² color=#008000></FONT> </DIV>
<DIV><FONT face=Ó×Ô² color=#008000>What is strange to me is that the job can run
well at begginning time but after a while the CPU was not still busy,
and the output file was not change. I chencked the log
file. There is no reason. And i used g_energy to check the condition
of MD.But the "Potential"Kinetic En." "Temperature" were all in
equilibrium.</FONT></DIV>
<DIV><FONT face=Ó×Ô² color=#008000></FONT> </DIV>
<DIV><FONT face=Ó×Ô² color=#008000>Every time the error came with different step.
Some time is 50000 step. Some time is 2445001 .</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Ó×Ô² color=#008000>What is the error? How can i fix
it.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Ó×Ô² color=#008000>Thanks in advance.</FONT> </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>
<DIV> </DIV>
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