Re: AMBER: sander on multiprocessors

From: Andreas Svrcek-Seiler <>
Date: Tue, 6 Jul 2004 13:15:48 +0200 (CEST)

> I am running AMBER7 on a cluster of SGI Origin 3800 with mpi.
> I did a test by changing the number of processors to use, and I observed
> differences
> in the results.
....This is normal due to the finite precision representation of real
numbers in computers (as long as the differences are "small").
Even a change in optimization options on single processor machines
will often lead to such differences.
Here's a small example which demonstrates that e.g. the order
of a summation affects the outcome (using floats the enhance the

#include <stdio.h>
#include <math.h>

int main()
  float sum1,sum2;
  int i;
  for (i=1;i<20000;i++)
      sum1 += (float)i/3.0;
      sum2 += (float)(20000-i)/3.0;
  return 0;
....sum1 and sum2 should be the same, but aren't,
at least for gcc.
So there seems no need to worry.
good luck

           ( O O )
              o        Wolfgang Andreas Svrcek-Seiler  
              o        (godzilla) 
      .oooO            Tel.:01-4277-52733 
      (   )   Oooo.    
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Received on Tue Jul 06 2004 - 12:53:00 PDT
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