[CPMD-list] schifezza1

[Axel Kohlmeyer]

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> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.