AMBER Archive (2001)

Subject: (no subject)

From: Lynn Amon (lynnamon_at_mead2.u.washington.edu)
Date: Tue Feb 13 2001 - 13:39:20 CST

Edit the sizes.h file, specifically the line:

      parameter (MAXPR=9000000)

to a larger number and recompile.

Lynn Amon
Dept. of Bioengineering
University of Washington

>>>>> cpilger_at_oc30.uni-paderborn.de eloquently articulated this:

CP> Dear AMBER-Users,

CP> trying to get some idea of MD calculations, I worked in analogy to
CP> the Biotin/Streptavidin tutorial, generating similar input files
CP> for my protein/inhibitor complex.

CP> When I tried to start the calulation on my PC (sander_classic,
CP> Suse 7.0, Kernel 2.2.16, 256MB ram), it stopped with the following
CP> message in the output-file: "Npairs =13253296 Exceeds Max=
CP> 9000000". However, the same input files do not give any problems
CP> on an SGI Octane (R12k, 1GB ram).

CP> Thus I think the failure on my PC is due to some value, that has
CP> to be modified in the source code. Can somebody help me with that
CP> ? And, more generally, how much do the version for different
CP> architectures differ in terms of restrictions to the size of the
CP> system to be examined ?

CP> Ciao,

CP> Christian

CP> -----------------------------------------------------------------

CP> Dr. Christian Pilger

CP> Istituto di Strutturistica Chimica "Giordano Giacomello"
CP> C.N.R. - Sezione di Trieste Area Science Park - Basovizza Strada
CP> Statale 14 - Km. 163.5 I-34012 Trieste/Italy

CP> Tel.: +39+040+226881 Fax : +39+040+9221126 e-mail:
CP> cpilger_at_oc30.uni-paderborn.de
 
CP> -----------------------------------------------------------------