forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

gfortran-compiled ABINIT yields two failed tests. Is this a problem?

From: "J. J. Ramsey" <jjr19@uakron.edu>
To: forum@abinit.org
Subject: gfortran-compiled ABINIT yields two failed tests. Is this a problem?
Date: Mon, 11 Feb 2008 09:08:32 -0800 (PST)

I compiled ABINIT with gfortran 4.2.1 on Linux and gfortran 4.3 on OS X and
got the same results after running "make tests_acc". (On Linux, I actually
ran "make tests_acc4".) Only two tests failed, but both of them yielded NaNs.
I'm not sure how significant this is, and I'd like to find out. Are we
looking at a compiler bug in gfortran here?

The relevant parts of the diffs are below.

From diff.t08 in the v4/ directory:

523,524c523,524
< rms dE/dt= NaN; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
< 1 NaN NaN NaN
---
> rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
> 1 0.000000000000 0.000000000000 0.000000000000
530,531c530,531
< 1 NaN NaN NaN
< frms,max,avg= NaN 0.0000000E+00 NaN NaN
NaN h/b
---
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00
> 0.000E+00 h/b
534,535c534,535
< 1 NaN NaN NaN
< frms,max,avg= NaN 0.0000000E+00 NaN NaN
NaN e/A
---
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00
> 0.000E+00 e/A

997,998c997,998
< rms dE/dt= NaN; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
< 1 NaN NaN NaN
---
> rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
> 1 0.000000000000 0.000000000000 0.000000000000
1004,1005c1004,1005
< 1 NaN NaN NaN
< frms,max,avg= NaN 0.0000000E+00 NaN NaN
NaN h/b
---
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00
> 0.000E+00 h/b
1008,1009c1008,1009
< 1 NaN NaN NaN
< frms,max,avg= NaN 0.0000000E+00 NaN NaN
NaN e/A
---
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00
> 0.000E+00 e/A

1245,1246c1245,1246
< fcart1 NaN NaN NaN
< fcart2 NaN NaN NaN
---
> fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00

From diff.t11 in the v5/ directory:

536,538c536,538
< rms dE/dt= NaN; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
< 1 NaN NaN NaN
< 2 NaN NaN NaN
---
> rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
> 1 0.000000000000 0.000000000000 0.000000000000
> 2 0.000000000000 0.000000000000 0.000000000000
549,553c549,553
< 1 NaN NaN NaN
< 2 NaN NaN NaN
< 3 NaN NaN NaN
< 4 NaN NaN NaN
< frms,max,avg= NaN 0.0000000E+00 NaN NaN
NaN h/b
---
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> 2 0.00000000000000 0.00000000000000 0.00000000000000
> 3 0.00000000000000 0.00000000000000 0.00000000000000
> 4 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00
> 0.000E+00 h/b
556,560c556,560
< 1 NaN NaN NaN
< 2 NaN NaN NaN
< 3 NaN NaN NaN
< 4 NaN NaN NaN
< frms,max,avg= NaN 0.0000000E+00 NaN NaN
NaN e/A
---
> 1 0.00000000000000 0.00000000000000 0.00000000000000
> 2 0.00000000000000 0.00000000000000 0.00000000000000
> 3 0.00000000000000 0.00000000000000 0.00000000000000
> 4 0.00000000000000 0.00000000000000 0.00000000000000
> frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00
> 0.000E+00 e/A

656,659c656,659
< fcart NaN NaN NaN
< NaN NaN NaN
< NaN NaN NaN
< NaN NaN NaN
---
> fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00

____________________________________________________________________________________
Looking for last minute shopping deals?
Find them fast with Yahoo! Search.
http://tools.search.yahoo.com/newsearch/category.php?category=shopping

gfortran-compiled ABINIT yields two failed tests. Is this a problem?, J. J. Ramsey, 02/11/2008
- Re: [abinit-forum] gfortran-compiled ABINIT yields two failed tests. Is this a problem?, Anglade Pierre-Matthieu, 02/12/2008