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
Received on Tue Feb 13 2001 - 11:30:28 PST
