nwchem-6.6 ifort, segmentation fault

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10:06:31 AM PST - Fri, Jan 8th 2016

Hi all,

I got a problem that I couldn't figure out. I appreciate very much if you could help me.

I am using Red Hat Enterprise Linux Server release 6.7 (Santiago).
I compiled the nwchem-6.6 with the following script:

export NWCHEM_TOP=~/Softwares/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_INTERNALBLAS=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_OPENMP=1
export MKLROOT=/opt/software/intel/composerxe2013/composer_xe_2013.0.079/mkl
export BLASOPT="-L/opt/software/intel/composerxe2013/composer_xe_2013.0.079/mkl/lib/intel64/ -mkl -openmp -lpthread -lm"
export LIBRARY_PATH="$LIBRARY_PATH:/opt/software/intel/composerxe2013/composer_xe_2013.0.079/mkl/lib/intel64/"
export SCALAPACK="-mkl -openmp -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export MPI_LOC=/opt/software/openmpi/1.4.3-gcc/
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpi -lmpi_f77"
export NWCHEM_EXECUTABLE=~/Softwares/nwchem-6.6/bin/LINUX64/nwchem
dir=`pwd`
cd ~/Softwares/nwchem-6.6/src
make nwchem_config NWCHEM_MODULES=all > make_config_intel.log
make FC=ifort -j 16 >& make_intel.log

then it generated nwchem under ~/Softwares/nwchem-6.6/bin/LINUX64/, Then I run an example in .../nwchem-6.6/QA/tests/tce_ozone_2eorb:

../../../bin/LINUX64/nwchem  tce_ozone_2eorb.nw

and I got segmentation fault. The last message is following:

Summary of "ao basis" -> "ao basis" (spherical)

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

      Tag                 Description            Shells   Functions and Types

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

O                       user specified             10       24   5s3p2d

     Symmetry analysis of basis

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

       a1         29

       a2          9

       b1         12

       b2         22

Forming initial guess at       0.1s

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libmpi.so.0 00007FD4B0D172AE Unknown Unknown Unknown
libmkl_blacs_inte 00007FD4B0FAC4D1 Unknown Unknown Unknown
libmkl_blacs_inte 00007FD4B0F9ECBB Unknown Unknown Unknown
libmkl_blacs_inte 00007FD4B0F9E719 Unknown Unknown Unknown
libmkl_blacs_inte 00007FD4B0FC578D Unknown Unknown Unknown
nwchem 00000000031C2819 Unknown Unknown Unknown
nwchem 00000000009F12A3 Unknown Unknown Unknown
nwchem 0000000000A0BE12 Unknown Unknown Unknown
nwchem 00000000009F2D3B Unknown Unknown Unknown
nwchem 0000000001AE21AF Unknown Unknown Unknown
nwchem 0000000001AE1F71 Unknown Unknown Unknown
nwchem 0000000000423ED6 Unknown Unknown Unknown
nwchem 0000000000415D31 Unknown Unknown Unknown
nwchem 000000000040A56B Unknown Unknown Unknown
nwchem 000000000040A01C Unknown Unknown Unknown
libc.so.6 0000003AE061ED5D Unknown Unknown Unknown
nwchem 0000000000409EE9 Unknown Unknown Unknown

I also tried different BLASOPT like:
export BLASOPT="-L/opt/software/intel/composerxe2013/composer_xe_2013.0.079/mkl/lib/intel64/ -lmkl_core -lmkl_sequential -lmkl_intel_ilp64"
&&
export BLASOPT="-L/opt/software/intel/composerxe2013/composer_xe_2013.0.079/mkl/lib/intel64/ -lmkl_core -lmkl_intel_ilp64"

but they don't work and I got same segmentation fault.

It looks like something wrong with openmpi, but I don't know why and how to solve it.

Thank you very much for your help!

Best,
Bobo