AMBER Archive (2003)

Subject: Re: AMBER: Ewald_Bomb

From: David A. Case (case_at_scripps.edu)
Date: Wed Jul 30 2003 - 11:30:13 CDT

On Wed, Jul 30, 2003, Susanna Monti wrote:

> After an equilibration run at 305 K I attempted to start the production
> run but
> I got this error message:
>
> EWALD BOMB in subroutine ewald_list
> volume of ucell too big, too many subcells
> list grid memory needs to be reallocated, restart sander.

Be sure you have applied bugfix.38 from the Amber web site.

> cut = 12.0, ntp=1, taup=0.01, ntr=1,

This value of taup is way too small. Only bad things can happen when you
change the size of the box so quickly. Use a value of at least 0.1,
prefereably larger.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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