[gmx-developers] Re: problem with qm_mopac.c

[Alexey Shvetsov]

Hi
Actualy i tryed with this mopac7 http://sourceforge.net/projects/mopac7/
And at least it works with gmx4.0.4

On Воскресенье 21 марта 2010 16:08:27 Gerrit Groenhof wrote:
> I never have been able to get a mopac binary that produces correct results
> with gfortran or ifort. I still use the f2c/gcc route instead. Less
> elegant, but working.
> 
> Gerrit
> 
> On 21 Mar 2010, at 13:10, Alexey Shvetsov wrote:
> > On Воскресенье 21 марта 2010 14:29:58 Vitaly V. Chaban wrote:
> >>>> =================================
> >>>> [lcc007 at zeon fortran]$ gfortran -fPIC -std=legacy -fno-automatic -c
> >>>> *.f
> >>>> 
> >>>>  In file symtrz.f:1045
> >>>>  
> >>>>       DATA TOLER,IFRA /  0.1, '????'/
> >>>>       
> >>>>                              1
> >>>> 
> >>>> Error: Incompatible types in assignment at (1), CHARACTER(1) to
> >>>> INTEGER(4) =================================
> >>> 
> >>> Write
> >>> character*4 ifra
> >>> on the line before the data statement or something like that
> >> 
> >> This resulted in another error in the same file:
> >> ====================================
> >> In file symtrz.f:1
> >> 
> >> 7C
> >> 1
> >> Error: Non-numeric character in statement label at (1)
> >> In file symtrz.f:1051
> >> 
> >>      NAMES=IFRA
> >>      
> >>           1
> >> 
> >> Error: Can't convert CHARACTER(1) to INTEGER(4) at (1)
> >> ====================================
> >> 
> >> Vitaly
> > 
> > hmm
> > 
> > what mopac7 sources version do you tryed to use?
> > and where did you get it?
> 
> --
> Gerrit Groenhof
> MPI biophysical chemistry
> Goettingen
> Germany
> http://wwwuser.gwdg.de/~ggroenh/

-- 
Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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