AMBER: dynamic memory allocation problem in nmode

From: Cenk Andac <>
Date: Sun, 26 Feb 2006 00:58:14 -0800 (PST)

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

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?



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Received on Sun Mar 05 2006 - 06:10:04 PST
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