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 <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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 <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130222/d21eb493/attachment.htm>
