AMBER Archive (2006)

Subject: RE: AMBER: amber compilation on Red Hat 8 with MPICH

From: Ross Walker (
Date: Wed May 17 2006 - 10:35:00 CDT

> < Ewald error estimate: 0.5094E-16
> ---
> > Ewald error estimate: 0.0000

This is not a problem, don't worry about it. In this situation 10^-16 is
approximately the same as 0.0. It is simply that in one case the calculation
of the error gets rounded down to zero and in the other case it doesn't.
This number is in units of KCal/mol and so as you can probably guess a value
of 10^-16 vs 0.0 is no concern.

Essentially when you run the tests any differences in the last significant
figure and or very small numbers that get rounded to zero are perfectly
normal and no cause for concern.

All the best

|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
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