Cholesky error / parallel cp2k trunk

Süle Péter su... at mfa.kfki.hu
Wed Jul 11 12:05:16 CEST 2012


  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 ?

Pï¿œter 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


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