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

[Gavin Abo]

MPICH2 via Ubuntu Software Center is probably compiled with gfortran

The following command in a terminal might tell you what compiler was 
usedto make MPICH2:

mpif90 -v

Most likely you should get a source package from:

http://www.mpich.org/downloads/

Then, compile it with ifort (./configure, make, and make install).

FFTW3 via Ubuntu Software Centercan workfor serial, but the development 
package may not have the libfftw3_mpi.a package neededfor mpi.

Most likely you should get and compile the source package from:

http://www.fftw.org/download.html

On 2/21/2013 10:20 PM, Long Zhang wrote:
>
> 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 examplethe 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 setupof 
> 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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