| 7:52:17 AM PST - Mon, Jan 20th 2014 |
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Hi there, I am trying to compile nwchem, and everything compiled fine. But when I start the binary after some output I get the following error:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
these are the variables, that are set for the compilation:
export FC="ifort"
export LD="xild"
export AR="xiar"
export CC="icc"
export CXX="icpc"
export NWCHEM_TARGET="LINUX64"
export NWCHEM_MODULES="all"
export LARGE_FILES="TRUE"
export USE_NOFSCHECK="TRUE"
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export RCC_THEORY="TRUE"
export MRCC_THEORY="TRUE"
export TCGRSH=ssh
export NWCHEM_TOP="$MYOPT/nwchem-6.3"
export ARMCI_NETWORK="MPI-TS"
export ENABLE_COMPONENT="y"
export USE_OPENMP="y"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export MPI_DIR="$MYOPT/mpich"
export MPI_HOME="$MPI_DIR"
export MPI_LOC="$MPI_HOME"
export MPI_LIB="$MPI_LOC/lib"
export MPI_INCLUDE="$MPI_LOC/include"
export LIBMPI="-lmpich -lopa -lmpl -lrt -lpthread"
export BLAS_SIZE=8
export SCALAPACK_SIZE=8
export HAS_BLAS="yes"
export USE_SCALAPACK="y"
export USE_LAPACK="y"
export BLAS_LIB="-L$MKLROOT/lib/intel64 -lmkl_blas95_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export BLASOPT="$BLAS_LIB"
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_blacs_ilp64"
export SCALAPACK_LIB="$SCALAPACK"
export LAPACK="-L$MKLROOT/lib/intel64 -lmkl_lapack95_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export LAPACK_LIB="$LAPACK"
export FOPTIMIZE="-axSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -msse4 -msse4.2 -O3 -ipo -no-prec-div -funroll-loops -unroll-aggressive -m64 -heap-arrays -mkl"
export COPTIMIZE=""
export KMP_STACKSIZE="40M"
I am using Debian wheezy 64-bit on an Intel i7 cpu, 8gb ram.
If I remove the scalapack options, everything runs fine. Can someone explain me how to implement a 8 byte integer scalarpack library?
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