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
