AMBER Archive (2008)

Subject: Re: AMBER: Problems installing Amber Tools for Amber 10

From: David A. Case (
Date: Fri May 16 2008 - 15:24:08 CDT

On Fri, May 16, 2008, Sam Danziger wrote:

> When I ran make -f Makefile_at test
> all of the tests in the ncsu directory failed with an error that
> looked like this:
> > ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>' instead
> ---------------------------------------
> possible FAILURE: check pmd.txt.dif
> /extra/p530/software/amber10/test/ncsu/pmd

This must come from the Amber10 tests, not the Amber_Tools test. It is a
known problem with some versions of gfortran. Until now, we had only thought
it appeared with gfortran 4.1.2, and someone had reported that later versions
of gfortran did not have the problem. It now appears that gfortran 4.3.0
(from Gentoo, at least) has the same problem.

One suggestion is to use g95, which is what we have much more experience with.
The gfortran compiler has got a lot better recently, but still seems to have
trouble with some sorts of code. Of course, it could be a but in our code,
and someone will have to try to track this down.


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