`Compilation faied for nwchem-6.3.revision2-src.2013-10-17 with undefined reference


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8:13:03 PM PDT - Tue, Sep 2nd 2014
Hi Edoapra,

Finally I was able to compile successfully. I deleted the entire directory and extracted again from the source. Here is the script I used for compilation

  1. !/bin/bash
module load mvapich2_gnu

  1. OPTIONAL environment variables

export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export TCGRSH=/usr/local/bin/ssh
export USE_64TO32=yes
export MRCC_THEORY=TRUE


export HAS_BLAS=yes
export LAPACK_LIB="/app1/centos6.3/gnu/SCIlibs/lib/liblapack.a"
export BLASOPT="/app1/centos6.3/gnu/SCIlibs/lib/libatlas.a"

export USE_SCALAPACK=y
export SCALAPACK="/app1/centos6.3/gnu/SCIlibs/lib/libscalapack.a"
export SCALAPACK_SIZE=4

export NWCHEM_MODULES=all
export PYTHONHOME=/usr/
export PYTHONVERSION=2.6
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
export NWCHEM_MODULES="all python"
export FOPTIMIZE=-O1


export BLASOPT="-L/app1/centos6.3/gnu/SCIlibs/lib -llapack -lf77blas -lcblas -latlas"

  1. MPICH
       export MPI_LOC=/app1/centos6.3/gnu/mvapich2-1.9  #location of mpich

       export MPI_LIB=$MPI_LOC/lib

       export MPI_INCLUDE=$MPI_LOC/include

       export LIBMPI=" -lmpichf90 -Wl,-rpath -Wl,/app1/centos6.3/gnu/mvapich2-1.9/lib -lmpich -lopa -lmpl -libmad -lrdmacm -libumad -libverbs -ldl -lrt -lm -lpthread "

       export MPI_CC=mpicc

       export MPI_CXX=mpicxx

       export USE_MPI=y

       export USE_MPIF=y

       export USE_MPIF4=y

       export MPI_F90=mpiifort

       export FC=mpif90

       export CC=mpicc

export NWCHEM_TOP=/opt/ZIP/nwchem-6.3_gnu/
cd $NWCHEM_TOP/src
export NWCHEM_TARGET=LINUX64

make clean
make 64_to_32
make nwchem_config
make |tee make.log