[Wien] mpi compilation problem

[Peter Blaha]

The attached hmsec.F for lapwso contains the old and new Scalapack routines.

Add -Dold_scalapack to the parallel compiler options.

Please note: There are cases, where the old Scalapack diagonalization fails.



On 12/23/2016 03:47 PM, cesar wrote:
> Hi,
>
> I'm having a problem to get WIEN2k_16 installed.
>
> I can compile wien2k_14.2 perfectly but wien2k_16 is impossible (LIBXC
> and ELPA will not be included for now).
>
> The problem seems related with mpi versions for lapw1 and lapwso :
>
> seclr4.o: In function `seclr4_':
> seclr4_tmp_.F:(.text+0x981): undefined reference to `pdsyevr_'
> seclr4_tmp_.F:(.text+0x1330): undefined reference to `pdsyevr_'
> make[1]: *** [lapw1_mpi] Error 1
> make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapw1'
> make: *** [rp] Error 2
>
>
> hmsec.o: In function `hmsec_':
> hmsec.F:(.text+0x332c): undefined reference to `pzheevr_'
> hmsec.F:(.text+0x3aa5): undefined reference to `pzheevr_'
> make[1]: *** [lapwso_mpi] Error 1
> make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapwso'
> make: *** [para] Error 2
>
>
> I'm using the old : openmpi 1.6 and composerxe-2011.2.137.
>
> For now, I don't like so much to the idea of updating ...
> Are there any other  way to get the wien2k 16 ?
>
> Thanks in advance.
> César
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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