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

[Gerrit Groenhof]

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?
> -- 
> 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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--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://wwwuser.gwdg.de/~ggroenh/