[Wien] Running of Wien2k with 11.0 Intel fortran compiler

[Peter Blaha]

I just tried the same compiler version and had no problems.
Even the mpi-compilation works "out-of-the-box" with mkl-Scalapack/blacks
(with mpich1).

Compiler options (mkl) are now "very simple" (and logical for the first time
after several years):
FC = ifort
MPF = /opt/mpich/mpich-1.2.7p1/bin/mpif90
CC = cc
FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
LDFLAGS = $(FOPT) -L/opt/intel/11.0/074/mkl/lib/em64t -pthread
R_LIBS = -lmkl_lapack -lmkl -lguide
RP_LIBS =  -lmkl_scalapack -lmkl_blacs_lp64 $(R_LIBS)

To setup correctly your environment, use the recommended intel-scripts like:

source /opt/intel/11.0/074/bin/ifortvars.csh intel64
source /opt/intel/11.0/074/mkl/tools/environment/mklvarsem64t.csh

in .cshrc (or .sh files for bashrc).

Jean_Claude Le Bossé schrieb:
> Dear Wien users,
> I am now testing the SCF calculation. In a first time, the program stops 
> in lapw0 : the libguide.so library cannot be shared. With my platform, 
> this library is located in
> /opt/intel/Compiler/11.0/074/lib/intel64/
> So, I include this path in the environnement variable LD_LIBRARY_PATH , 
> and then I can now run lapw0. But,  Wien2k stops in lapw1. The error 
> message in lapw1.error is extremely laconic : " Error in lapw1" and the 
> STDOUT file don't help me : " LAPW0 END     >;   stop error". What can I 
> do ?
> Thank you for your help.
> Jean-Claude
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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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/
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