[DFTB-Plus-User] DFTB+ compiling problem

[Alexander G. Kvashnin]

Dear Nick,

Thank you very much for your help! I tried to do this and it works fine.
Thank you so much

--
Alexander



On 30 October 2012 11:03, Nick Papior Andersen <nickpapior at gmail.com> wrote:

> 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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>
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