[CP2K:4257] Parallel cp2k installation trouble

[Alin M Elena]

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) ics.muni.cz[1]     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 <alinm... at gmail.com[2]> 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       = ccCPP      = FC       = ifort LD       = ifortAR       = ar -rDFLAGS   = -D__INTEL -
D__FFTSG -D__parallel -D__SCALAPACK -D__BLACS  -D__LAPACK -D__BLAS -D__FFTW3 -
D__LIBINTCPPFLAGS = 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 -freeLDFLAGS  = $(FCFLAGS) -I$(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


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