nmode memory requirements

From: Michael Jakusch <mjakusch_at_pharma.anbi.ethz.ch>
Date: Fri 18 Jan 2002 17:15:52 +0100

Dear AMBER users/developers,

I just try to run nmode for the first time. With a protein of ~5000
atoms I got one of the familiar memory shortage messages:

Total memory required : 235879241 real words
Total memory avail : 3500000 real words

So I tried to increase the value of MAXMEMX (in sizes.h), because this
was set to 3500000 before. This resulted in the compiler to complain

         real*8 x (MAXMEMX)
Array `x' at (^) is too large to handle

This seems to be a problem of the compiler (g77), in the first
place. However, even if a different compiler could do the job, this
would still be much more than the physical ram of my machine (Athlon
with 256M).

Is normal mode analysis really so demanding that it can hardly be done
on usual proteins???



Dr. Michael Jakusch
ETH - Swiss Federal Institute of Technology
Department of Applied Biosciences
Winterthurerstrasse 190
CH-8057 Zürich
Phone: +41.1.635 60 71
Fax:   +41.1.635 68 84
email: michael.jakusch_at_pharma.anbi.ethz.ch
Received on Fri Jan 18 2002 - 08:15:52 PST
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