[Wien] Running of Wien2k with 11.0 Intel fortran compiler

[Jean_Claude Le Bossé]

Hello Peter,
I follow your recommendations, except I use the the -i-static 
compillation options.

The current settings I use are :
 O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -align 
-DINTEL_VML -traceback
 L   Linker Flags:            $(FOPT) 
-L/opt/intel/Compiler/11.0/074/mkl/lib/em64t -pthread -i-static
 P   Preprocessor flags       '-DParallel'
 R   R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl -lguide -lmkl_scalapack 
-lmkl_blacs_lp64

Following, the support of Intel, my bash_profile contains both commands:

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

According to Andrey N Sobolev
the line 248 in the x_lapw script
echo "`date`> ($name) $command $argv1[2-]" >> $log
is changed into
echo "`date`> ($name) $argv1" >> $log

My .bashrc contains

export LC_NUMERIC=en_US

# added by WIEN2k: BEGIN
# --------------------------------------------------------
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.ou*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.cl*"
alias lss="ls -aslp *.sc*"
alias lse="ls -aslp *.error"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/jclebosse/WIEN2k"
export OMP_NUM_THREADS=1
export LD_LIBRARY_PATH="/opt/intel/Compiler/11.0/074/mkl/lib/em64t"
export 
LD_LIBRARY_PATH="/opt/intel/Compiler/11.0/074/lib/intel64:$LD_LIBRARY_PATH".
export EDITOR="nedit"
export SCRATCH=./
export WIENROOT=/home/jclebosse/WIEN2k
export W2WEB_CASE_BASEDIR=/home/jclebosse/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --------------------------------------------------------
# added by WIEN2k: END


Using these precriptions, Wien2k runs normally (StructGen, 
initialisation, run SCF, tasks) with the 11.0 ifort + mkl installed on a 
64-bits
fedora_10 platform. I did not dare to beleive it ! I am a happy man ! 
Thank you for your help and to be patient with me.

Sincerely yours.

Jean-Claude


Peter Blaha a écrit :
> 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
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>     
>
>