<html><head></head><body bgcolor="#FFFFFF"><div><div><div><br></div></div></div><div>Op 30 mar 2012 om 19:02 heeft Albert <<a href="mailto:mailmd2011@gmail.com">mailmd2011@gmail.com</a>> het volgende geschreven:<br><br></div><div></div><blockquote type="cite"><div>
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<font size="+1"><font face="Arial">Hello:<br>
<br>
I am wondering does anybody have experience with GROMACS for
large scale simulation? I've heard lot of people said that it
would be difficult for Gromacs to do so. eg: I've got a 60,000
atoms system, is it possible for GROMACS to produce 100 ns/days
or even more? suppose I can use as much CPU as possible.... My
recent experience for such system, Gromacs can only produce up
to 20ns/day.... If I would like to produce 1000 ns, I have to
wait for 50 days......<br>
<br></font></font></div></blockquote><div><br></div><div><br></div>We are about to publish a paper where have 1,2 million atoms and get 30 ns/day. On 2000 cores.<br><blockquote type="cite"><div><font size="+1"><font face="Arial">
thank you very much<br>
<br>
best<br>
A.<br>
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