Thank you. I found related contents in sec 5.5.5. I understand it now.
On Fri, Feb 22, 2013 at 3:05 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > No. Please read the UG about parallelization. k-point parallelization is > done via scripts. > > Am 22.02.2013 20:28, schrieb Long Zhang: > >> Thank you for the information. >> I think I had wrong idea about k-point parallel. If it doesn't use >> OpenMP then it's perfectly fine for me. I'll drop the idea of >> finegrained parallel in this installation. >> >> Just want to confirm, for using k-point parallel only, MPICH2 is still >> required, is that right? >> >> Thanks. >> Long >> >> >> >> >> On Fri, Feb 22, 2013 at 11:04 AM, Laurence Marks >> <L-marks at northwestern.edu <mailto:L-marks at northwestern.**edu<L-marks >> at northwestern.edu>>> >> wrote: >> >> 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 >> <mailto: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 <mailto:pblaha at >> theochem.**tuwien.ac.at<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> >> <mailto: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 <tel:%2B43-1-5880115671> >> >> >> >> >> ______________________________**_________________ >> >> Wien mailing list >> >> Wien at zeus.theochem.tuwien.ac.**at<Wien at >> zeus.theochem.tuwien.ac.at> >> <mailto: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> >> > >> > >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> <http://www.numis.**northwestern.edu<http://www.numis.northwestern.edu> >> > >> 1-847-491-3996 <tel:1-847-491-3996> >> >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at >> zeus.theochem.tuwien.ac.at><mailto: >> 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> >> >> >> >> >> >> ______________________________**_________________ >> 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... 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