[CPMD-list] schifezza1

[Philip Shemella]

Hi,

That explains it.. with -D__GROMOS added things are running fine.

Thanks again,
Phil


Axel Kohlmeyer wrote:
> On Mon, 26 Mar 2007, Philip Shemella wrote:
> 
> PS> Hi,
> PS> 
> PS> I used a new Makefile with the -qmmm option and then manually pasted the 
> PS> flags in from my non-qmmm compilation.
> PS> 
> PS> "make reconfig" left the schifezza1 reference in QMMM_OBJECTS.
> 
> schifezza1 must _not_ be in QMMM_OBJECTS, i.e. the corresponding line
> has to be removed.
> 
> PS> 
> PS> Removing that line manually from the Makefile led to successful 
> PS> compilation, and the cpmd.x binary works up to the point of:
> PS> PROGRAM STOPS IN SUBROUTINE DETSP| GROMOS CODE IS MISSING [PROC=   0]
> PS> which is expected since I haven't compiled gromos yet.
> 
> wrong! you cannot just copy over the CPPFLAGS from the non-qmmm 
> compile. you are missing the flags for compiling the gromos
> parts and the error message you're seeing is due to the lack of
> -D__GROMOS in the CPPFLAGS.
> 
> the fact that the code complains about the missing of schifezza1.o
> is an indication, that the matching gromos code _has_ been compiled.
> 
> cheers,
>    axel.
> 
> 
> 
> PS> 
> PS> Thanks,
> PS> 
> PS> Phil
> PS> 
> PS> 
> PS> 
> PS> Axel Kohlmeyer wrote:
> PS> > in case you are missing files, please contact the people where you
> PS> > get the original sources from. regardless, in this case the file 
> PS> > is not needed. are you using an old makefile?
> PS> > if yes, you need to do 'make reconfig' to update the dependencies.
> PS> > otherwise you have to delete the reference to it in the QMMM_OBJECTS
> PS> > file (which in turn means, that you should contact the person sending
> PS> > you the original archive to make sure you got a complete and 
> PS> > _consistent_ package).
> PS> > 
> PS> > cheers,
> PS> >    axel.
> PS> > 
> PS> > PS> 
> PS> > PS> > IPO link: can not find "Gromos/schifezza1.o"
> PS> > PS> > ifort: error: problem during multi-file optimization compilation (code 1)
> PS> > PS> > make: *** [cpmd.x] Error 1
> PS> > PS> 
> PS> > PS> Thanks,
> PS> > PS> Phil
> PS> > PS> 
> PS> > 
> PS> 
>