| 5:25:45 AM PST - Thu, Jan 21st 2016 |
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Dear all,
I can compile nwchem-6.3 with ifort with the following setup:
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export TCGRSH="/usr/bin/ssh"
export LARGE_FILES="TRUE"
- export USE_NOFSCHECK="TRUE"
export NWCHEM_MODULES="all venus geninterface"
- ------------------------------------------------------------------------------
export NWCHEM_TOP=`pwd`
export NWCHEM_EXECUTABLE="$NWCHEM_TOP/bin/LINUX64/nwchem"
export TARGET="LINUX64"
export NWCHEM_TARGET="LINUX64"
export NWCHEM_TARGET_CPU="x86_64"
export USE_INTERNALBLAS=yes
- ------------------------------------------------------------------------------
- intel c, for, & mkl
export INTEL=/opt/intel/composer_xe_2011_sp1.11.339
export MKL_PATH=$INTEL/mkl
source $INTEL/bin/ifortvars.sh intel64
source $INTEL/bin/iccvars.sh intel64
- ------------------------------------------------------------------------------
export USE_OPENMP=yes
- ------------------------------------------------------------------------------
- compilation settings
export MPI_LOC="/opt/mpich2-1.4.1p1-intel-11.1"
export MPI_HOME=$MPI_LOC
export PATH="$MPI_HOME/bin:$PATH"
export CC="$MPI_HOME/bin/mpicc"
export CXX="$MPI_HOME/bin/mpicxx"
export F77="$MPI_HOME/bin/mpif77"
export F90="$MPI_HOME/bin/mpif90"
export FC="$MPI_HOME/bin/mpif90"
export FL="$MPI_HOME/bin/mpif90"
export FOPTIMIZE="-O3 -msse4.1 -xSSE4.1"
export COPTIMIZE="-O3 -msse4.1 -xSSE4.1"
- ------------------------------------------------------------------------------
export USE_MPI="yes"
export USE_MPIF="yes"
export MSG_COMMS="MPI"
export MPI_LIB="$MPI_LOC/lib"
export MPI_INCLUDE="$MPI_LOC/include"
export LIBIRC="$INTEL/compiler/lib/intel64/libirc.a"
export LIBMPI="-lmpich $LIBIRC"
- ------------------------------------------------------------------------------
cd $NWCHEM_TOP/src
make realclean
- ------------------------------------------------------------------------------
- Config
make nwchem_config >&1 | tee kkconfig
- ------------------------------------------------------------------------------
- Make
make FC=ifort FOPTIMIZE="-O3" >&1 | tee kkmake
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But when I compile nwchem-6.6, the compilation finished with the error message:
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checking for ifort flush routine... flush
checking for flag to disable ifort main when linking with C main... -nofor-main
checking for routines to access the command line from Fortran... yes
checking whether Fortran hidden string length convention is after args...
configure: error: f2c string convention is neither after args nor after string
=================================================
How can I solve this problem?
Thanks a lot in advance!
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