Cholesky fails when run under openmp on more than 1 thread

Ronald Cohen reco... at
Sun Mar 20 18:47:30 UTC 2016

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
LIBXC_INC  = $(PREFIX)/include
GCC_LIB    = $(PREFIX)/gcc-trunk/lib
GCC_LIB64  = $(PREFIX)/gcc-trunk/lib64
GCC_INC    = $(PREFIX)/gcc-trunk/include
             -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
             -D__parallel -D__SCALAPACK -D__HAS_smm_dnn  
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 \
LIBS       = $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a 
$(MKLROOT)/lib/intel64/libmkl_gnu_thread.a \
$(PREFIX)/lib/libsmm_dnn_ivybridge-2015-07-02.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 

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