Failed to compile NWChem 6.6 with MVAPICH2 on CentOS

Click here for full thread

Forum Vet

1:30:59 PM PDT - Mon, Sep 11th 2017

Wrong combination


export BLASOPT="-lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
export BLAS_SIZE='4'

ilp64 requires BLAS_SIZE=8
lp64 requires BLAS_SIZE=4

Easiest fix tor try (change ilp64 to lp64)


export BLASOPT="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
export BLAS_SIZE=4
cd $NWCHEM_TOP/src
make FC=ifort link