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

Fri Feb 22 17:04:24 CET 2013

As Peter said, the simplest approach is just k-point parallel which
does not need OpenMP. The rate limiting steps are lapack calls which
the Intel mkl is good for.

Whether mpi is good for a small cluster such as you have in not so
clear. Peter has benchmarked the mpi version and his conclusion is
that it is not useful; I have benchmarked on my cluster and I have
consistently found the mpi versions to be faster than the Intel
threading. I suspect that it really depends upon many details specific
to the systems, for instance cross-core optimizations, network and
memory speed....

Not a complete answer, but for certain the simplest approach is to
just use k-point parallel.

On Fri, Feb 22, 2013 at 9:55 AM, Long Zhang <lzhang6789 at gmail.com> wrote:
>
> 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
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi