AMBER Archive (2006)

Subject: Re: AMBER: dynamic memory allocation problem in nmode

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Sun Feb 26 2006 - 03:26:23 CST

In addition to my previous message, I have also tried
ismem=1 in my nmode input. However, ismem=1 did not
work either.

..waiting for a solution to this.

regards,

jenk.

--- Cenk Andac <cenk_andac_at_yahoo.com> wrote:

> Dear amber community,
>
> I have been running entropy analysis for MD
> snapshots
> of a 54 KDa system (receptor+ligand) by the mm_pbsa
> module of amber8. After sander minimization of the
> system, the nmode analysis of the first snapshot
> fails
> giving the following error message.
>
>
>
> Total memory required : 423592059 real words
>
> Total memory required : 23938104 integer words
>
> Maximum nonbond pairs 23505795
> ASSERTion ' ier == 0 ' failed in nmode.f at line
> 105.
>
>
> As far as I know this message pops-up when there is
> something wrong with dynamic memory allocation in
> nmode. Could anyone of you know know how to
> troubleshoot this problem?
>
> regards,
>
> jenk.
>
>
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