| 10:16:51 AM PST - Wed, Jan 18th 2017 |
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Since I am not sure yet how to deal with your Python environment, may I suggest you the following: first, try to build a NWChem binary and test it and then try to create a build with python?
In order to exclude Python from the build, please execute the following commands:
cd $NWCHEM_TOP/src
make nwchem_config NWCHEM_MODULES="all"
make FC=ifort link
PS#1 I see mention of OpenMPI in your env. settings and -- at the same time -- your are using Intel MPI, this is likely to cause problems. Please remove anything mention of OpenMPI in your settings
PS#2 You defined BLAS_SIZE=4, while your definition of SCALAPACK uses ILP64, a.k.a 64-bit integers, therefore you should set BLAS_SIZE=8. I would suggest you the following
export BLAS_SIZE=8
cd $NWCHEM_TOP/src/64to32blas
make clean
make FC=ifort
cd ../tools
make clean
make FC=ifort
cd ..
make FC=ifort link
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