AMBER Archive (2006)

Subject: AMBER: dynamic memory allocation problem in nmode

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Sun Feb 26 2006 - 02:58:14 CST

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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