peek_ewad_inpcrd

From: Lakshmi P. Kotra <p.kotra_at_utoronto.ca>
Date: Mon 03 Sep 2001 13:57:31 -0400

Hi:
I am trying to run a large system for energy minimization using AMBER 6
(NATOM ~ 2,600,000). I resized sizes.h appropriately (as indicated in
the header of sizes.h) and recompiled sander. The box size is about
154x150x70 A^3. I get the following message in the output:

.....
   1. RESOURCE USE:

 getting box info from bottom of parm
 getting new box info from bottom of inpcrd
 peek_ewald_inpcrd: SHOULD NOT BE HERE
----------------

I took peek at the ew_setup.f, which is where this message came from. I
am not sure why this message is coming, although I suspect that it may
be due to the NATOM or the size of the arrays in this routine. Could
somebody help me how to fix this problem?

Thank you very much for your help, in advance. Best regards,

Lakshmi.

-- 
-------------------------------------------------------
Lakshmi P. Kotra, Ph.D.	
Assistant Professor
Faculty of Pharmacy and Department of Chemistry
Molecular Design and Information Technology (MDIT) Center
University of Toronto
19, Russell Street
Toronto, ON M5S 2S2, Canada
Tel. (416) 978-2882
     (416) 978-0645 (Administrative Secretary:  Ms. Dorothy Hall)
Fax (416) 978-8511
E-mail: p.kotra_at_utoronto.ca
Homepage:  http://www.phm.utoronto.ca/~pkotra
           http://www.chem.utoronto.ca/people/academic/kotral.html
	   http://www.phm.utoronto.ca/~mdit
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Received on Mon Sep 03 2001 - 10:57:31 PDT