AMBER Archive (2009)

Subject: RE: [AMBER] amber 10 test failures...

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Nov 02 2009 - 17:36:48 CST

Hi Peker,

You are correct that some are roundoff errors and these all look ok. The
tests that failed completely are the NCSU ones which actually crashed with
the following error:

** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>' instead

I suspect this is because they use some new namelist option in the input
files that your compiler is not supporting. That said I am sure others have
used gfortran 4.1.2 and have not seen this problem. The nice thing at least
is that it is failing rather than giving the wrong answer so, if you do not
plan to use any of the ncsu abmd stuff then you can safely ignore these
errors. Beyond that I leave it to Volodymyr who wrote this code to comment
further here since the mdin file looks pretty non standard once you get
beyond the $cntrl stuff. You could also try using the Intel compilers which
should work okay.

As I say though, if you do not plan to do abmd then you should be fine.

Good luck,
Ross

> -----Original Message-----
> From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On
> Behalf Of peker milas
> Sent: Monday, November 02, 2009 6:18 AM
> To: amber_at_ambermd.org
> Subject: [AMBER] amber 10 test failures...
>
> Hi,
>
> I m a new user for amber and ambertools. I recently installed both to
> my pc
> ( 64-bit intel Core-2-Duo, Scientific Linux5.0 with gcc 4.1.2 and
> gfortran
> ). Although i didn't get any failure messages (except some warnings
> about
> overriding some of ".f.o" files), i had many failures when i run tests.
> If i
> understood them right, some of them are related with rounding-off
> procedure.
> On the other hand i have no idea about the other failures. I m
> attaching my
> TEST_FAILURES.diff file to this message and if somebody can help me i
> ll be
> really thankful...
>
> regards
> peker milas

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