TEMPERATURE and TEMPAVG : nan

From: Andrea Diaz (jd2006_at_latinmail.com)
Date: Thu Aug 02 2007 - 16:58:39 CDT

Hi everyone,

I am running an NVT simulation with 3392 atoms at 300K. I am using coordinates and velocities from a previous npt simulation using the restart option.

In the log file I am getting nan in the fields of TEMPERATURE and TEMPAVG. I have read in previous messages related to the GRADIENT TOLERANCE: nan. That it could be for an incorrectly built system box, but I have already done some NPT simulations with this system and it worked fine.

For the NVT I am using Langevin temperature control and useflexible cell = no. What could be the problem ?

Thanks for your future suggestions.

Andrea Diaz
Chemical Engineering
Phd. Student

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