Dear Colleagues,
I tried to compile NWCHEM on Ubuntu 12.04.2 LTS with the following setting
#!/bin/bash
# Dowload source code
# https://github.com/nwchemgit/nwchem/releases/tag/6.8.1-release
# nwchem-6.8.1-release.tar.gz
# /home/john
# tar -xzvf Automatic-NWchem-Compilation-2.0.tar.gz
# /home/john/nwchem-6.8.1-release
# Compiling NWChem from source
# https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem
# Setting up the proper environment variables
export NWCHEM_TOP=/home/john/nwchem-6.8.1-release
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
# MPI variables
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi"
export MPI_LIB=/lib
export MPI_INCLUDE=/usr/include/mpi
export NWCHEM_MODULES="all python"
# Adding optional environmental variables
export USE_NOFSCHECK=TRUE
export USE_NOIO=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
export MRCC_METHODS=TRUE
# Setting Python environment variables
export PYTHONVERSION=2.7
export PYTHONHOME=/usr/
export USE_PYTHONCONFIG=y
export USE_PYTHON64= y
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
# Optimized math libraries
export BLASOPT="-lopenblas -lpthread -lrt"
export USE_SCALAPACK=y
export BLAS_SIZE=4
# NWChem 6.6 on Ubuntu 14.04 (Trusty Tahr)
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
make nwchem_config NWCHEM_MODULES="all python" >& compile-config_J.log
make 64_to_32 >& compile-64_to_32_J.log
#make
# runned from: /home/john/nwchem-6.8.1-release/src ==
But I have the following error
make[1]: /home/john/nwchem-6.8.1-release/src/config/64_to_32: Command not found
make[1]: *** [64_to_32] Error 127
make[1]: Leaving directory `/home/john/nwchem-6.8.1-release/src/basis'
make: *** [64_to_32] Error 1
Thank you very much for your help in advance.
Best Regards,
john
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