How to compile the NWCHEM with cuda?

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Forum >> NWChem's corner >> Compiling NWChem

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10:53:15 PM PDT - Sat, Sep 29th 2018
Hi

I am a new comer of NWchem, now I want to compile it with cuda support. the configuration are:

export USE_MPI=y
export USE_MPIF=y
export NWCHEM_TOP="/home/nwchem-6.6"
export NWCHEM_TARGET="LINUX64"
export ARMCI_NETWORK="MPI-PR"
export NWCHEM_MODULES="all"
export LARGE_FILES="TRUE"
export USE_NOFSCHECK="TRUE"
export FC="gfortran"
export USE_64TO32=y
export BLAS_SIZE=4
export LAPACK_SIZE=4
export SCALAPACK_SIZE=4
export SCALAPACK=-lsci_pgi_mp
export BLASOPT=-lsci_pgi_mp

export TCE_CUDA=Y
export CUDA_LIBS="-L/usr/local/cuda-10.0/lib64 -lcudart -lcublas -lstdc++"
export CUDA_FLAGS="-arch sm_50"
export CUDA_INCLUDE="-I. -I/usr/local/cuda-10.0/include"
export CUDA="nvcc"

Now, the building error is:

/usr/bin/ld: cannot find -lsci_pgi_mp
collect2: error: ld returned 1 exit status


I confuse that how to set BLASOPT, somebody uses openblas or others, I aslo know cuda has its accelerated lib cuBLAS, if I want to enable cuda, how to set BLASOPT?


Thanks
Edited On 10:55:10 PM PDT - Sat, Sep 29th 2018 by Jim


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