forrtl: severe (174): SIGSEGV, segmentation fault occurred

Clicked A Few Times

4:45:13 PM PDT - Thu, May 30th 2013

Hi, all

compile fine but in execution time no!

My script for compile

!/bin/bash

export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export MRCC_THEORY=TRUE
export TCGRSH=/usr/bin/ssh

export NWCHEM_TOP=/opt/nwchem-6.3
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export USE_PYTHON64=y

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/local
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"

export USE_SCALAPACK=y
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export MKLROOT=/opt/intel/mkl/lib/intel64
export BLASOPT="-L$MKLROOT/lib/intel64 -L$MKLROOT/lib/intel64/libmkl_blas95_ilp64.a -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"

export FC=mpif90
export CC=mpicc
export CXX=mpicxx
export FFLAGS="-i8"
export FCFLAGS="-i8"

cd $NWCHEM_TOP/src
make realclean

cp util/*.fh include/

make FC=ifort FFLAGS="-i8" nwchem_config
make FC=ifort FFLAGS="-i8"

The last message is:

     Symmetry analysis of basis

     --------------------------

       ag         33

       au          3

       b1g         8

       b1u        17

       b2g         8

       b2u        17

       b3g         8

       b3u        17

Forming initial guess at       0.1s

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libmpi.so.1 00007F8F5C3BBC59 Unknown Unknown Unknown
libmkl_blacs_inte 00007F8F5D2E4083 Unknown Unknown Unknown
libmkl_blacs_inte 00007F8F5D30C322 Unknown Unknown Unknown
nwchem 0000000002EC6B81 Unknown Unknown Unknown
nwchem 00000000009DDBE3 Unknown Unknown Unknown
nwchem 00000000009F9682 Unknown Unknown Unknown
nwchem 00000000009DF5FE Unknown Unknown Unknown
nwchem 0000000000517C94 Unknown Unknown Unknown
nwchem 0000000000516670 Unknown Unknown Unknown
nwchem 0000000000509936 Unknown Unknown Unknown
nwchem 00000000004FE45B Unknown Unknown Unknown
nwchem 00000000004FDF3C Unknown Unknown Unknown
libc.so.6 00007F8F5B963BA5 Unknown Unknown Unknown
nwchem 00000000004FDE31 Unknown Unknown Unknown

mpirun has exited due to process rank 0 with PID 1914 on
node enterprise-dq.fc.unesp.br exiting improperly. There are two reasons this could occur:

Any idea

Thanks
André

Forum Vet

5:24:37 PM PDT - Thu, May 30th 2013
Please do NOT define FFLAGS and FCFLAGS
André Could you please do a "make realclean" and recompile without defining/setting FFLAGS & FCFLAGS? The NWChem makefile structure defines FFLAGS in a way that has been validated by the NWChem group testing procedure. Please define the following env. variables, instead `SCALAPACK_SIZE=8 BLAS_SIZE=8 LAPACK_SIZE=8 SCALAPACK_LIB="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core \ -lmkl_blacs_intelmpi_ilp64 -lpthread -lm" BLAS_LIB="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core \ -lmkl_blacs_intelmpi_ilp64 -lpthread -lm" LAPACK_LIB="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core \ -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"` Cheers, Edo

Clicked A Few Times

1:37:05 PM PDT - Sun, Jun 2nd 2013
Don´t work
Hi, thanks for your suggestion. But don´t work wiht scalapack. Then I use only blas, lapack. thanls

Forum >> NWChem's corner >> Compiling NWChem