Gfortran does not compile dynamo (and others)

[Tobias Burnus]

Hi,

Ignacio Fernández Galván wrote:
> By the way, I also could not compile the quantum chemistry programs
> Gaussian 98 and Molcas 6.4, but since these are commercial programs, I
> cannot provide the source. Has anyone been able to compile them?
>   
At least I don't have access to them (probably none of the developers
uses them as otherwise gfortran could compile them ;-).

> Actually, the compiliation seems to go fine (after some changes in code
>   
If they are valid Fortran 77 or Fortran 90/95 programs, gfortran should
be able to compile them without modifying the source code. As gfortran
additionally strives to compile all programs compilable by g77, this
should not be need in that case either. Which changes were necessary?

> Molcas stops with "signal 11" and Gaussian says that "internal file was deleted" or
> something similar. Both programs can be compiled and run with g77.
I think there is unfortunately no other way out than that you have to
create a minimal test case, which is usually not that easy for such cases.

"signal 11" and "internal file was deleted" sound like Molcas/Gaussian
error messages, grep the source code and try to find the condition which
triggers this message. From there walk up (if possible) to the actual cause.

According to http://www.teokem.lu.se/molcas/wwwboard/messages/773.html
you are not alone having this problem. On the other hand, it seems as it
used to work with gfortran (on what ever platform, x86_64 Linux?) as
they provide a configuration for gfortran.

(At that link it is claim that gfortran 4.1 is 30-40% slower than g77,
which is something I don't believe is true any more. Unless, they found
an area where gfortran really produces bad code. [sunf95 used to have
one single statement wrong [nint returned int(anint())], which caused
the runtime of one of my programs to double.])

Tobias