joerg,<div> There is another way of doing it as well: <blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">I have added these lines here: compiler_args=-intel project=Open MPI project_short=OMPI version=1.4.3 language=Fortran 77 compiler_env=F77 compiler_flags_env=FFLAGS compiler=ifort extra_includes= preprocessor_flags= compiler_flags=-pthread linker_flags= libs=-lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -lm -ldl -lgfortran required_file= includedir=${includedir} libdir=${libdir}to $OMPI_HOME/share/openmpi/mpif77-wrapper-data.txt (and similar for mpif90-wrapper-data.txt). All I need to do now is: mpif77 -intel and it calles the ifort compiler in my PATH and also links against the libgfortran (which is handy if you are using libraries build with gfortran </blockquote><div>mixing fortran codes compiled with different fortran compilers is</div><div>a bad idea in my opinion; especially, if they use the same name</div><div>mangling scheme (at least for fortran 77 style calls). you may be</div><div>in for very some surprises.</div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">instead of ifort). It is probably similar to what Alex suggested. You get some warning but it is working (at least for me).</blockquote><div>the warning is because intel fortran does not support the -pthread flag.</div><div> </div><div>cheers,</div><div> axel.</div><div> </div><blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> My two pennies from a sunny LondonJörg > > > 2. for cp2k.popt: > we're after getting cp2k.psmp working. not cp2k.popt > > > INTEL_INC=/opt/intel/Compiler/11.1/072/mkl/include > > FFTW3_INC=.../fftw322/include > > > > CC = cc > > CPP = > > FC = mpif90 -FR > > #FC = mpif90 > > LD = mpif90 -i_dynamic -openmp > > AR = ar -r > > #DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK > > -D__FFTW3 > > DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK > > -D__FFTW3 -D__LIBINT > > CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) > > FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O2 -xW -heap-arrays 64 > > -funroll-loops -fpp -free > > FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O1 -xW -heap-arrays > > 64 -funroll-loops -fpp -free > > LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) -L/opt/intel/mkl/<a href="http://10.1.0.015/lib/em64t" target="_blank">10.1.0.015/lib/em64t</a> > > # > > LIBS = -L/opt/intel/mkl/<a href="http://10.1.0.015/lib/em64t" target="_blank">10.1.0.015/lib/em64t</a> -lmkl_scalapack -lmkl_em64t > > -lmkl_blacs_openmpi_lp64 -lguide -lpthread -lstdc++\ > > this may cause some issues unless you define OMP_NUM_THREADS=1 by default. > an IMO better > solution is to link all intel libraries statically (so you don't have to > mess with LD_LIBRARY_PATH > after the compile) and use the sequential interface. e.g. > > LDFLAGS = $(FCFLAGS) -static-intel > LIBS = -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t > -Wl,--start-group,-Bstatic \ > -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 \ > -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group,-Bdynamic \ > -lfftw3 > > this also works nicely for gfortran: > LDFLAGS = $(FCFLAGS) > LIBS = -L/opt/intel/Compiler/11.1/072/mkl/lib/em64t > -Wl,--start-group,-Bstatic \ > -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 \ > -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group,-Bdynamic \ > -lfftw3 > > the resulting executables work very well on our clusters. with and without > thread support in OpenMPI (n.b.: one of the really nice things about > OpenMPI is that i can swap the two MPI compiles without having to relink > cp2k). > > now if only the cp2k.psmp binary would work, too. i would be a very happy > camper and my colleagues would have no more excuse to not run cp2k jobs > fast. > > cheers, > axel. > > > .../fftw322/lib/libfftw3.a \ > > .../libint114/lib/libderiv.a \ > > .../libint114/lib/libint.a > > > > OBJECTS_ARCHITECTURE = machine_intel.o > > > > > > graphcon.o: graphcon.F > > > > $(FC) -c $(FCFLAGS2) > > > > ---------------------------------------------------------------- > > "..." stands for your own direction. > > > > > > Best regards,-- ************************************************************* Jörg Saßmannshausen University College London Department of Chemistry Gordon Street London WC1H 0AJ email: <a>j.sas...@ucl.ac.uk</a> web: <a href="http://sassy.formativ.net" target="_blank">http://sassy.formativ.net</a>Please avoid sending me Word or PowerPoint attachments. See <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a> </blockquote></div>