[CP2K:4336] Trouble with libopen-rte.so.4

Jana jahodov... at gmail.com
Sun Mar 17 15:22:24 CET 2013


Hi,

I am really ruined by hearing that someone at metacentrum experienced no 
difficulties while compiling and running cp2k. 
I spent 4 full weeks in January trying to manage it, finally I (thought I) 
succeeded using intel compiler and advices from this forum

INTEL_MKL = $MKLROOT
> INTEL_INC = $(INTEL_MKL)/include/fftw
> INTEL_LIB = $(INTEL_MKL)/lib/intel64
> CC       = cc
> CPP      =
> FC       = mpiifort
> LD       = mpiifort
> AR       = ar -r
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK 
> -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$(INTEL_LIB) -lmkl_blas95_lp64 -lmkl_lapack95_lp64 
> -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 
> -lmkl_blacs_intelmpi_lp64 -lpthread -lm -L/home/mathausj/fftw3xf 
> -lfftw3xf_intel -L/home/mathausj/libint/lib -lderiv -lint -lstdc++
>
>
>
>
> OBJECTS_ARCHITECTURE = machine_intel.o
>
> graphcon.o: graphcon.F
>         $(FC) -c $(FCFLAGS2) $<



 but during regtests and later I discovered occasional errors in run and I 
haven't really managed to get cp2k to run properly. 
So that's why I asked the other user for help but what he did was compiling 
it himself and letting me cp bin and lib folders so here I am not really 
having any idea about the version of openmpi he used or anything else 
regarding his procedure (he just said the openmpi in /software is old and 
didn't work)

Thanks a lot for your advices and folder access, tho you used gfortran 
which I tried and didn't succeed to compile cp2k, but I guess trying to 
compile the programme all over again is the only way now, even if I still 
don't get how is that possible that from that user's account it just works.


Regarding $go - I use it to redirect there PBS commandst and in the end I 
do 
qsub -q short -l walltime=1:00:00 -l nodes=2:ppn=2 -l mem=2gb ./$go

splitting of the last echo actually gives me a bunch of errors
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