[Wien] Compiling problem

[Peter Blaha]

You need to install  Scalapack (or  you need to specify the 
scalapack libraries) when you want to use the mpi parallel version.

However, when you have just one dual Opteron system, I would not go for 
the mpi Version, because it will not help you much, neither with memory 
nor with speed-improvements. You need more than 2 processors to gain.

> I'm having a problem when trying to install Wien2k on a Fedora 
1 > x86_64 under Dual processors AMD Opteron  system with pathscale
> compiler (pathf90, pathfcc, mpif90).
> 
> Here's my siteconfig file:
> current:FOPT:-O -freeform
> current:FPOPT:-O -freeform
> current:LDFLAGS:-L../SRC_lib
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-llapack_lapw -lblas_lapw -llapack_lapw -lblas_lapw
> current:RP_LIBS:-L/usr/local/lib -L/usr/local/mpich_pathscale/lib -lmpich
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> 
> I got a list of errors, pls help:
> 
> wfpnt.o(.text+0xfa): In function `wfpnt_':
> : undefined reference to `pzgemr2d_'
> wfpnt1.o(.text+0x130): In function `wfpnt1_':
> : undefined reference to `pzgemr2d_'
> pdsyr2m.o(.text+0x165): In function `pdsyr2m_':
> : undefined reference to `blacs_gridinfo__'
> pdsyr2m.o(.text+0x33f): In function `pdsyr2m_':
> : undefined reference to `pdsyr2k_'
> pdsyr2m.o(.text+0x438): In function `pdsyr2m_':
> : undefined reference to `pdgemm_'
> pdsyr2m.o(.text+0x659): In function `pdsyr2m_':
> : undefined reference to `pdsyr2k_'
> pdsyr2m.o(.text+0x752): In function `pdsyr2m_':
> : undefined reference to `pdgemm_'
> pzher2m.o(.text+0x23a): In function `pzher2m_':
> : undefined reference to `blacs_gridinfo__'
> pzher2m.o(.text+0x3de): In function `pzher2m_':
> : undefined reference to `pzgemm_'
> pzher2m.o(.text+0x5b7): In function `pzher2m_':
> : undefined reference to `pzgemm_'
> pzher2m.o(.text+0x786): In function `pzher2m_':
> : undefined reference to `pzher2k_'
> pzher2m.o(.text+0x886): In function `pzher2m_':
> : undefined reference to `pzgemm_'
> pzher2m.o(.text+0xa2f): In function `pzher2m_':
> : undefined reference to `pzsyr2k_'
> pzher2m.o(.text+0xbeb): In function `pzher2m_':
> : undefined reference to `pzher2k_'
> pzher2m.o(.text+0xce3): In function `pzher2m_':
> : undefined reference to `pzgemm_'
> pzher2m.o(.text+0xe8a): In function `pzher2m_':
> : undefined reference to `pzsyr2k_'
> collect2: ld returned 1 exit status
> make[1]: *** [lapw1c_mpi] Error 1
> 
> 
> Regards,
> James
> HPC
> Email: hpc.group at gmail.com
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------