[CP2K:3918] Cholesky error / parallel cp2k trunk

Alin M Elena alinm... at gmail.com
Wed Jul 11 12:12:39 CEST 2012


Hi Peter,

I smell something wrong in how you link with MKL...
what do you mean code works perfect with gfortran?

mpif90 wrapper uses gfortran?
mpif90 -show ---- to see what uses

I have an arch file to use mvapich2 for mpi, gfortran and MKL and the lines of 
interest look like

LDFLAGS  = $(FCFLAGS) -L{$MKLROOT}/lib/intel64
LIBS     = -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -
lmkl_blacs_intelmpi_lp64

regards,
Alin




On Wed 11 Jul 2012 12:05:16 Süle Péter wrote:
>   Dear All !
> 
> I successfully compiled cp2k in parallel using mpif90+MKL,
> however I always get cholesky error even with test files (benchmark H2O).
> I have no idea how to overcome the problem. I tried different things, like
> CHOLESKY OFF, etc. but did not help.
> I do not think that the basis set is the problem as suggested
> in previous forum emails. Test files do not work which in prinpicple
> should work.
> My serial code works perfectly (gfortran).
> Could you help me please ?
> 
> Péter Sule
> 
> ****************************************************************************
> *
>    *** 10:06:00 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
> processor
> ***
>    *** 0  err=-300 condition FAILED at line 102
> ***
> 
> ****************************************************************************
> *
> 
> 
>    ===== Routine Calling Stack =====
> 
>               9 cp_fm_cholesky_decompose
>               8 make_basis_sm
>               7 calculate_first_density_matrix
> 
> -----------------------
> CC       = gcc
> CPP      =
> 
> FC       = mpif90 -FR
> LD       = mpif90
> 
> AR       = ar -r
> 
> MKLLIB=/opt/intel/composerxe-2011.4.191/mkl/lib/intel64
> 
> #LIBINIT=/home/sule/bin/libint-2.0.0-stable/lib
> INTEL_MKL=/home/sule/bin/MKL/composerxe-2011.4.191/mkl
> INTEL_INC = $(INTEL_MKL)/include/fftw
> INTEL_LIB = $(INTEL_MKL)/lib/intel64
> INTEL_LIB2
> =/home/sule/bin/MKL/composerxe-2011.4.191/mkl/interfaces/fftw3xc
> 
> DFLAGS   = -D__GFORTRAN -D__FFTSG -D__parallel \
>             -D__BLACS -D__SCALAPACK -D__FFTW3 \
>             -m64 -Wl,-z,noexecstack \
>             -ffast-math -funroll-loops -ftree-vectorize \
>             -ffree-form -ffree-line-length-none \
>             -I/usr/include
> 
> CPPFLAGS =
> FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O1 -funroll-loops
> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1
> LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)
> 
> LIBS     = -L$(INTEL_LIB2)/libfftw3xf_intel.a \
> -L${INTEL_LIB} -I${INTEL_INC} -I${INTEL_INC}/intel64/lp64
> -lmkl_blas95_lp64 \
> ${INTEL_LIB}/libmkl_scalapack_lp64.a
> ${INTEL_LIB}/libmkl_solver_lp64_sequential.a -Wl,--start-group
> ${INTEL_LIB}/libmkl_intel_lp64.a ${INTEL_LIB}/libmkl_sequential.a
> ${INTEL_LIB}/libmkl_core.a ${INTEL_LIB}/libmkl_blacs_lp64.a
> -Wl,--end-group -lpthread
> 
> OBJECTS_ARCHITECTURE = machine_gfortran.o
-- 
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

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http://alin.elenaworld.net
______________________________________________________________________



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