AMBER Archive (2001)

Subject: peek_ewad_inpcrd

From: Lakshmi P. Kotra (p.kotra_at_utoronto.ca)
Date: Mon Sep 03 2001 - 12:57:31 CDT

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
-------------------------------------------------------

Legal note:
Unless otherwise clearly stated , this message is confidential, may be
privileged 
and it is intended for the addressee(s) only.  Access to this E-mail by
anyone else is not authorized. Any disclosure or copying of the contents
of this E-mail 
or any action taken (or not taken) in reliance on it is unauthorized and
may be unlawful.
If this message reached you but not intended for you, please inform me.