| 3:27:18 AM PDT - Wed, Mar 28th 2018 |
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The MPI library has not been assigned. You can consider the suitable libraries from command "mpif90 -show".
Below is a bash script I used to compile NWChem 6.8 with OpenMPI 1.8.1 on Ubuntu 17.10.
Note that the lines highlighted in red should be adjusted to satify the library/environment of your system.
export NWCHEM_TOP=/home/rangsiman/nwchem-6.8
export NWCHEM_TARGET=LINUX64
export MAKE=/usr/bin/make
export USE_NOFSCHECK=TRUE
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export USE_PYTHON64=y
export USE_PYTHONCONFIG=y
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/local/openmpi-1.8.1
export MPI_LIB=/usr/local/openmpi-1.8.1/lib
export MPI_INCLUDE=/usr/local/openmpi-1.8.1/include
export LIBMPI="-lmpi_usempi -lmpi_mpifh -lmpi"
export LD_LIBRARY_PATH=/usr/local/openmpi-1.8.1/lib/:$LD_LIBRARY_PATH
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make
Rangsiman
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