AMBER Archive (2001)

Subject: dynamic memory allocation

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Feb 13 2001 - 13:30:28 CST

        When I tried to start the calulation on my PC (sander_classic, Suse 7.0,
        Kernel 2.2.16, 256MB ram), it stopped with the following message in
        the output-file: "Npairs =13253296 Exceeds Max= 9000000".
        However, the same input files do not give any problems on an SGI Octane
        (R12k, 1GB ram).
        
        Thus I think the failure on my PC is due to some value, that has to be
        modified in the source code. Can somebody help me with that ?
        And, more generally, how much do the version for different architectures
        differ in terms of restrictions to the size of the system to be examined ?

Parallel versions can't do dynamic memory allocation and thus
require static, compile-time sizing in sizes.h. It sounds like
the PC version is compiled for parallel (mpi) whereas the SGI
version is compiled for single-cpu.

Bill Ross