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

[Peter Blaha]

I keep saying this all the time:

The mpi-parallel version needs special hardware !

It is not of much use on a single quadcore-cpu.
A cluster needs a fast network like infiniband.

Only then the installation of the mpi-version make sense.

We have a k-point parallel version, which does not need mpi, but is 
perfect for a small cluster with a common NFS filesystem.


Am 22.02.2013 06:20, schrieb 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 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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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671