[DFTB-Plus-User] PGI compiler crash

[Balint Aradi]

Dear Riad,

> 
> PGF90-S-0000-Internal compiler error. unexpected ast type in
> initialization expr      90 (sk_interpolate.f90: 61)
> pgf95-Fatal-/opt/pgi/linux86-64/6.2/bin/pgf901 TERMINATED by signal 11
> 
> 
> Any idea what is causing it?  I tried several things but nothing worked.
> I appreciate your help.

 Yes, I have a guess, what is causing it. But to make the story short,
the pgi compiler is pretty buggy and is very far from having implemented
the fortran 95 standard correctly. If you paid for that, I'd send them a
bug report. (It is probably the "floor" function in the initialisation
expressions for the constants nRightInterOld and nRightInterNew.)

  To make it a little bit longer: One can rewrite the SK-routine, so
that the PGI does not fail to compile it. However, it will fail on other
places then. I had once access to PGI compiler and spent two days of
trying to rewrite the code to be PGI-compatible. At the end I got an
executable file, which, however crashed immediately after start. Since
that, we gave up with that compiler. (I don't have access to PGI
compilers any more.)

  My advice would be to try using a decent compiler. We recommend the
intel ifort (version >= 9.1), we have very good experiences with that.
Alternatively, g95 is available for the most plattforms. It does not
give you the fastest code, but it is a very reliable compiler (use the
stable release). Also Fujitsu-Lahey proved to be very solid and reliable
in the past for us.

  Best regards,

     Bálint



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-- 
========================================================================
Bálint ARADI, Ph.D.
Bremen Center for Computational Materials Science, University of Bremen
Room 3.10, Building TAB (A), Am Fallturm 1, 28359 Bremen, Germany
Tel.: +49 421 218 7421, Fax: +49 421 218 4764
Web: http://www.bccms.uni-bremen.de/de/mitarbeiter/b_aradi/
========================================================================

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