Re: [AMBER] NaN error in .rst files - A request for some 'Clarity'

From: peker milas <>
Date: Mon, 31 Jan 2011 08:44:08 -0500

Hi Ross and Marek again,

This is probably the last update about test that Ross has listed in
his email. I observed whenever i use iwrap=1 and ig=-1 option
simulations run fine. On the other hand if i only use iwrap=1 for
example in ntt=1 ntb=2 case, at some point i got this so called
temperature related problem. I started to believe those NaN s can be
related with this ig=-1 option, but i need to make more tests for
checking this behavior. Let me say for now, except the ntt=3 ntb=2
case, ig=-1 and iwrap=1 including runs don't create any NaN s.

Thank you for all your help


AMBER mailing list
Received on Mon Jan 31 2011 - 06:00:02 PST
Custom Search