AMBER Archive (2009)

Subject: Re: [AMBER] MM-GBSA nmode error for explicit solvent system only but not for implicit solvent system. Why?

From: case (case_at_biomaps.rutgers.edu)
Date: Thu Aug 13 2009 - 06:46:02 CDT

On Thu, Aug 13, 2009, Catein Catherine wrote:
>
> Total memory required : 1604498119 real words
> Total memory required : 60129519 real words
> ASSERTion 'ier ==0' failed in nmode.f at line 105.

You are asking for 1.6 billion words, or 13 Gbytes of memory, and the
assertion is telling you that you don't have that much memory available.

Have you stripped out all the waters? Or is there some other reason why the
snapshots from the explicit simulation have more atoms than those from the
implicit solvent simulation? (The two systems should be the same size, and
you say that the implicit solvent system worked.)

...dac

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber