AMBER Archive (2003)

Subject: Re: question on EWALD

From: David A. Case (case_at_scripps.edu)
Date: Mon Feb 17 2003 - 12:08:53 CST

On Sun, Feb 16, 2003, Sichun Yang wrote:
>
> My job was stopped for the reason:
>
> EWALD BOMB in subroutine ewald_list
> volume of ucell too big, too many subcells
> list grid memory needs to be reallocated, restart sander

This is generally a symptom of deeper errors. You need to make sure that
your energies are stable, that you have equilibrated to 300K with constnat
volume, and that your value of taup is not too small.

If these don't help, please provide more information, including how big
your system is, what version of amber you are using, and as many details
as you can about what is going on.

..regards...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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