[Wien] trying to install WIEN2k on Ubuntu 12.04 64-bit

[Long Zhang]

Hello,

I am trying to install the current version 12.1 on Ubuntu 12.04 (64-bit). I
met some problem related to mpi, can someone please give me some
hint?Thanks in advance.

The situation is like this, on a freshly installed Ubuntu 12.04 64bit, I
installed current version Intel Fortran Composer XE 2013.2.146, and
installed MPICH2 and FFTW3 via Ubuntu Software Center.

Before run the siteconfig_lapw, I checked
which ifort
/opt/intel/composer_xe_2013.2.146/bin/intel64/ifort
which mpif90
/usr/bin/mpif90

and did the following 3 lines in the terminal
source /opt/intel/composer_xe_2013.2.146/bin/compilervars.sh intel64
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64
export MKLROOT=/opt/intel/composer_xe_2013.2.146/mkl/

Then I run the siteconfig_lapw, and selected system as "ifort12+mkl" (the
first one), selected compilers as "ifort" and "cc", selected "finegrained
parallel" and "mpif90", and got error message like this:

----------------------------------------------- cut1
-----------------------------------------------
Compile time errors (if any) were:
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
SRC_hf/compile.msg:make: *** [rp] Error 2
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
SRC_hf/compile.msg:make: *** [cp] Error 2
SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2
----------------------------------------------- cut1
-----------------------------------------------

I looked into SRC_lapw1/compile.msg, and the detailed error is:

----------------------------------------------- cut2
-----------------------------------------------
mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback
-DParallel -c modules_tmp_.F
--------------------------------------------------------------------------
The Open MPI wrapper compiler was unable to find the specified compiler
gfortran in your PATH.

Note that this compiler was either specified at configure time or in
one of several possible environment variables.
--------------------------------------------------------------------------
make[1]: *** [modules.o] Error 1
make[1]: Leaving directory `/home/lzhang200/wien2k/SRC_lapw1'
make: *** [rp] Error 2
----------------------------------------------- cut2
-----------------------------------------------

It seems OpenMPI was invoked and it looked for gfortran. I don't have
gfortran installed at all, but I found I have openmpi installed. I then used
Ubuntu Software Center to search openmpi and uninstalled related packages.
I restarted the system and repeated the siteconfig_lapw.
However I still get error message, not same but similar, it still looks for
gfortran, for example the SRC_lapw1/compile.msg shows:

----------------------------------------------- cut3
-----------------------------------------------
mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback
-DParallel -c modules_tmp_.F
/usr/bin/mpif90: line 370: gfortran: command not found
make[1]: *** [modules.o] Error 127
make[1]: Leaving directory `/home/lzhang200/wien2k/SRC_lapw1'
make: *** [rp] Error 2
----------------------------------------------- cut3
-----------------------------------------------

I did not specify to use gfortran anywhere in the setup of siteconfig_lapw, I
don't see why mpif90 keeps looking for it. How can I fix this problem? Thanks
a lot.

Regards,
Long Zhang
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