Cholesky fails when run under openmp on more than 1 thread

[Ronald Cohen]

>
>
> I solved this by giving up on intel mkl blas and using openblas.
>
 
On Sunday, March 20, 2016 at 2:47:30 PM UTC-4, Ronald Cohen wrote:
>
> I have built cp2k-3.0 with the following arch file using MKL blas but my 
> own builds of the rest of the libraries. The 64 molecule H2O test case 
> seems to run OK under openmpi,
> but when I set OMP_NUM_THREADS>1 it fails with:
>
> Cholesky failed: the matrix is not positive definite
>
> I build my own up to date gfortran, fftw3, libint, libxc etc.
>
> CC         = gcc
> CPP        =
> FC         = mpif90
> LD         = mpif90
> AR         = ar -r
> PREFIX       = /home/rcohen
> FFTW_INC   = $(PREFIX)/include
> FFTW_LIB   = $(PREFIX)/lib
> LIBINT_INC = $(PREFIX)/include
> LIBINT_LIB = $(PREFIX)/lib
> LIBXC_INC  = $(PREFIX)/include
> LIBXC_LIB  = $(PREFIX)/lib
> GCC_LIB    = $(PREFIX)/gcc-trunk/lib
> GCC_LIB64  = $(PREFIX)/gcc-trunk/lib64
> GCC_INC    = $(PREFIX)/gcc-trunk/include
> DFLAGS     = -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC2\
>              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
>              -D__parallel -D__SCALAPACK -D__HAS_smm_dnn  
> CPPFLAGS   =
> FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
>              -fopenmp -ftree-vectorize -funroll-loops\
>              -mtune=native  \
>               -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) 
> -I$(MKLROOT)/include \
>               -I$(GCC_INC)
> LIBS       = $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a 
> $(MKLROOT)/lib/intel64/libmkl_gnu_thread.a \
>              $(PREFIX)/lib/libscalapack.a 
> $(PREFIX)/lib/libsmm_dnn_ivybridge-2015-07-02.a \
>              $(FFTW_LIB)/libfftw3.a\
>              $(FFTW_LIB)/libfftw3_threads.a\
>              $(LIBXC_LIB)/libxcf90.a\
>              $(LIBXC_LIB)/libxc.a\
>              $(MKLROOT)/lib/intel64/libmkl_core.a -L$(MKLROOT)/lib/intel64 
> \
>              $(PREFIX)/lib/liblapack.a  $(PREFIX)/lib/libtmglib.a 
> $(PREFIX)/lib/libgomp.a \
>              -lmkl_rt  \
>              $(PREFIX)/lib/libderiv.a $(PREFIX)/lib/libint.a 
> LDFLAGS    = $(FCFLAGS)  -L$(GCC_LIB64) -L$(GCC_LIB) -static-libgfortran 
> -L$(PREFIX)/lib
> gfortran-REC.psmp 
>
>
>
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