<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"> <html><head><meta name="qrichtext" content="1" /><style type="text/css"> p, li { white-space: pre-wrap; } </style></head><body style=" font-family:'DejaVu Sans'; font-size:10pt; font-weight:200; font-style:normal;"> OK Jana, let us try with the parallel version... you still did not answer me about the need for libint library? do you need that option in cp2k? what functional do you plan to use? there is no need for 8) and depending on the configuration of the machine may be no need for 7 either.... please let me know the output of the following commands... mpif90 -show (execut this with both mpich2-intel loaded and unloaded) icc echo $MKLROOT which ifort regards, Alin On Tue 22 Jan 2013 11:23:40 you wrote: I need the parallel version, I have only tried to do the serial because I thought I could gradually add the libs so I could determine what am I doing wrong, but it's not working anyway, so I am hopeless now. It is a supercomputer...I wanted to use intel compiler, there's loads of modules available, I chose mpich2-intel. Currently Loaded Modulefiles: 1) modules 3) opensuse 5) metabase 7) mpich2-intel 2) <a href="http://ics.muni.cz">ics.muni.cz</a> 4) torque 6) intelcdk-12 8) gcc-4.5.2 (6,7 and 8 are not there until I add them) On 21 January 2013 17:36, Alin M Elena <<a href="mailto:alinm...@gmail.com">alinm...@gmail.com</a>> wrote: Ok... I see... What are you trying to do? compile a parallel or serial version? do you need the libint library? what compilers are you trying to use? is this on a supercomputer? please do a module av and a on fresh login module list regards, Alin On Mon 21 Jan 2013 08:32:03 you wrote: Hi Alin, I've loaded modules gcc-4.5.2, mpich2-intel and intelcdk-12 (for ifort). I used the arch file according to uname: Linux 2.6.26-2-xen-amd64 #1 SMP Thu Apr 26 19:04:13 CEST 2012 x86_64 x86_64 x86_64 GNU/Linux For the compilation from the makefiles directory I go just $ make -j 20 ARCH=Linux-x86-64-intel VERSION=popt Here's the arch file CC = cc CPP = FC = ifort LD = ifort AR = ar -r DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__SCALAPACK -D__BLACS -D__LAPACK -D__BLAS -D__FFTW3 -D__LIBINT CPPFLAGS = FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O3 -xW -heap-arrays 64 -funroll-loops -fpp -free # FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xW -heap-arrays 64 -fpp -free LDFLAGS = $(FCFLAGS) -I$(INTEL_INC) LIBS = -l/home/mathausj/lib_sc/libscalapack.a \ -l/home/mathausj/BLACS/LIB/blacsF77init_MPI-LINUX-1.a \ -l/home/mathausj/BLACS/LIB/blacs_MPI-LINUX-1.a \ -l/home/mathausj/atl_jm/lib/liblapack.a \ -l/home/mathausj/atl_jm/lib/libptlapack.a \ -l/home/mathausj/atl_jm/lib/libatlas.a \ -l/home/mathausj/atl_jm/lib/libcblas.a \ -l/home/mathausj/atl_jm/lib/libf77blas.a \ -l/home/mathausj/atl_jm/lib/libf77refblas.a \ -l/home/mathausj/atl_jm/lib/libptf77blas.a \ -l/home/mathausj/atl_jm/lib/libsatlas.so \ -l/home/mathausj/atl_jm/lib/libtatlas.so \ -l/home/mathausj/atl_jm/lib/libtstatlas.a \ -l/home/mathausj/fftw/lib/libfftw3.a \ -l/home/mathausj/libint/adep/lib/libint2.a \ OBJECTS_ARCHITECTURE = machine_intel.o graphcon.o: graphcon.F $(FC) -c $(FCFLAGS2) $< On Monday, January 21, 2013 5:13:42 PM UTC+1, Alin Marin Elena wrote: Hi Jana, Can you please post the arch file you are using.. and the compiler versions... also the commands you use are to generate the error. Alin -- You received this message because you are subscribed to the Google Groups "cp2k" group. To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/8hh2CrH5lDYJ">https://groups.google.com/d/msg/cp2k/-/8hh2CrH5lDYJ</a>. To post to this group, send email to cp...@googlegroups.com. To unsubscribe from this group, send email to cp2k+...@googlegroups.com. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en">http://groups.google.com/group/cp2k?hl=en</a>. -- Without Questions there are no Answers! ______________________________________________________________________ Alin Marin ELENA Advanced Molecular Simulation Research Laboratory School of Physics, University College Dublin ---- Ardionsamblú Móilíneach Saotharlann Taighde Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath ----------------------------------------------------------------------------------- <a href="http://alin.elenaworld.net">http://alin.elenaworld.net</a> ______________________________________________________________________ -- Without Questions there are no Answers! ______________________________________________________________________ Alin Marin ELENA Advanced Molecular Simulation Research Laboratory School of Physics, University College Dublin ---- Ardionsamblú Móilíneach Saotharlann Taighde Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath ----------------------------------------------------------------------------------- <a href="http://alin.elenaworld.net">http://alin.elenaworld.net</a> ______________________________________________________________________ -- --- S pozdravem Jana Mathauserová +420 606 301 164 +44 079 79 217 846 -- Without Questions there are no Answers! ______________________________________________________________________ Alin Marin ELENA Advanced Molecular Simulation Research Laboratory School of Physics, University College Dublin ---- Ardionsamblú Móilíneach Saotharlann Taighde Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath ----------------------------------------------------------------------------------- http://alin.elenaworld.net ______________________________________________________________________</body></html>