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

[Long Zhang]

That's true I agree. If the k-point parallel version does not need mpi,
then it's OpenMP I suppose (please correct me if it's not). But I really
don't want to run OpenMP because it will mess my other applications up.

I am building it on a small server of 2 Opteron 12-core cpus. It's just a
dual-cpu system, not a cluster. I am not sure if I can gain enough speed-up
by using 24 cores. Anyway if I want a little k-point parallel, can
I choice to use mpi? or there is no such choice at all?

Thank you very much.
Long


On Fri, Feb 22, 2013 at 3:07 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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
>
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