[DFTB-Plus-User] DFTB+ compiling problem

[Nick Papior Andersen]

It seems as if you have compiled part of the files with -opt-matmul (that
adds the linking to the intel matmul library), however, it is not done at
the last step.

Furthermore, when using the mkl libraries I have always found it more
useful to do the following:
-mkl={sequential|cluster|parallel}
which can be tuned to whatever need you have (these will do the correct
linking to the basics of mkl). In your case I would use parallel (uses
OpenMP). For optimizing the mat libraries use flag "-opt-matmul" which then
should also be on the linking side when creating the executable.

Using "-static" could pose problems if the pthread is not statically
installed. In that case I would simply do "-static-intel" which ensures a
static linking, but only against the intel libraries.

Do you use any MPI DFTB (to my knowledge this is not available yet)? If not
you should NOT add the scalapack and blacs libraries! They are not used
(correct me if I am wrong!), but DFTB is currently only OpenMP
parallelized. Lastly your linking with the lapack and blas is not on the
lines. Add
"-lmkl_lapack95_lp64 -lmkl_blas95_lp64"

Lastly, I would not add the parallel flag (this makes it entirely up to the
programmer to apply parallelization).

I have attached a usable make file that I can compile correctly... Of
course systems are different, however, your setup in the makefile is not
what I would expect for a intel OpenMP linking.

I have also added some more flags for optimizing the execution of the file.

Kind regards Nick



2012/10/30 Bálint Aradi <balint.aradi at bccms.uni-bremen.de>

> On 10/29/2012 06:21 PM, Alexander G. Kvashnin wrote:
> > Dear Jacek,
> >
> > Sorry, but I don't understand what do you mean? lpthread is the last one
> > in my linker line in makefile. What exactly should I do?
> > When I deleted -lpthread from my makefile I had an error like in my
> > first message
> > ld: cannot find -lm
>
>  I am sorry, but I really suspect, that something is not entirely OK
> with your ifort installation. DFTB+ does not have any explicit
> dependency on libm. So, if your compiler/linker reports that as missing
> one, it has to do with its internals. Probably, you have some strange
> LD_LIBRARY_PATH variable in your environment or ldconfig is not set up
> correctly. I'd suggest to contact your system administrator.
>
>   Best regards,
>
>   Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
>
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