[CP2K:4340] Trouble with libopen-rte.so.4

[Ari Paavo Seitsonen]

Dear Jana,

  I'm sorry this depresses you, but at the beginning of this week I was in
Nove Hrady, we managed to compile CP2K in about 15 minutes at the
metacentre and it looked as if people at the nano-CP2K-tutorial were also
able to run the code in the batch system. Probably some one who was present
can help you - maybe Babak Minofar (working in Nove Hrady) or so can
forward you to the people who started running the code in the batch system.
It could be that some regtests will fail, but at least the first test runs
they made were successful.

    Greetings,

       apsi



2013/3/17 Jana <jahodov... at gmail.com>

> 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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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Physikalisch-Chemisches Institut der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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