AMBER Archive (2002)

Subject: Re: Floating Invalid

From: Bill Ross (photoriot_at_yahoo.com)
Date: Tue Jun 11 2002 - 00:36:16 CDT

> In some initial runs, they are terminated
> with " Floating Invalid". ...
> We thus recompiled the binary using an extra
> option -fpe3. But with many quantities output by NaN
> ...

You could try changing all optimization flags
to -L0 in the Makefile, and see if this gives
no NaN's. If so, you could then try turning
optimization back on for each file in turn
(or more efficiently for half at a time for
binary search) until you isolate the problem.

It would be interesting to keep timing results
for such experiments to see what effect the
optimization has.

Bill Ross

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