[Wien] mpi compilation problem

[Ruh Thomas]

Hi, 

this should be due to your (old) ScaLAPACK version not having those routines included. You can try to add the switch " -Dold_scalapack " (no quoation marks) to your compiler options - that should compile lapw1_mpi with pdsyevx instead of the newer algorithm. However, at the moment there is no way to circumvent the pzheevr routine in lapwso.

All the best
Thomas Ruh
________________________________________
Von: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> im Auftrag von cesar <cesar at unizar.es>
Gesendet: Freitag, 23. Dezember 2016 15:47
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] mpi compilation problem

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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