Hello –

 

This message is a warning that often appears for highly charged systems.  Did the calculation converge to a reasonable answer or did you receive other error or warning messages?  You might check this by making small changes to the grid lengths (via the fglen parameter) and see if the changes in energies are correspondingly small. If so, then this warning can be safely ignored.

 

This question has appeared frequently on the mailing list, so I’ve added this response to our FAQ documentation:  http://j.mp/wQ9phZ

 

Thanks and good luck,

__________________________________________________
Nathan Baker
Pacific Northwest National Laboratory
Tel:  509-375-3997
http://nabaker.me

 

From: afra panahi [mailto:afra.panahi@gmail.com]
Sent: Wednesday, January 04, 2012 8:57 AM
To: apbs-users@lists.sourceforge.net
Subject: [apbs-users] large potential on focusing boundary

 

Hi,

I am running a lpbe and I got the following warning:
WARNING! Unusually large potential values detected on the focusing boundary!
convergence not guaranteed for NPBE/NRPBE calculations!

How can I fix this and since I am running lpbe, will this affect my
calculation or can I ignore it?
Thank you for your time


Regards,
Afra