Re: nan (Not a number) error in meta-eABF simulation

From: Haohao Fu (fhh2626_at_gmail.com)
Date: Sun Sep 01 2019 - 01:18:03 CDT

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Dear Dhiman,

This is an interesting issue that I have never met. I suggest that you
first try NAMD 2.13. If it does not work, you can send the input files to
me and I will see what I can do.

Best,
Haohao

Dhiman Ray <dray1_at_uci.edu> 于2019年9月1日周日上午11:02写道：

> Dear NAMD users,
>
> I am recently facing an issue with the meta-eABF calculations in the GPU
> version of NAMD 2.12. For long simulations (>20 ns), the NAMD starts
> printing -nan (Not a number) in its output (.log, .colvars.traj, .xsc etc--000000000000fb0fae059177d185--

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