Compiling nwchem with ARMCI_NETWORK=ARMCI

[Fuwen Luo]

Hi,

I compiled nwchem with ARMCI_NETWORK=ARMCI. I used the following scripts.

```

cd $NWCHEM_TOP/src/tools

./get-tools-github

./install-armci-mpi

cd $NWCHEM_TOP/src

make nwchem_config

make -j12

```

And I met the following problem:

```

configure: searching for external ARMCI...
checking for armci.h... yes
checking for library containing ARMCI_Init... no
configure: error: test for ARMCI_NETWORK=ARMCI failed
make[1]: *** [GNUmakefile:719: build/config.status] Error 1

```

My environment variables are:

```

export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=qm
export USE_MPI=y

export TCE_CUDA=Y
export CUDA=nvcc
export CUDA_LIBS="-L$CUDA_HOME/lib64 -L$CUDA_HOME/lib -lcudart"
export CUDA_FLAGS="-arch sm_70"
export CUDA_INCLUDE="-I. -I$CUDA_HOME/include"

export BLAS_SIZE=8
export BLASOPT="-qmkl"
export USE_SCALAPACK=y
export SCALAPACK="-qmkl -lmkl_scalapack_ilp64 -lmkl_blacs_openmpi_ilp64"
export SCALAPACK_SIZE=8
export LAPACK_LIB=$BLASOPT
export FC=ifort
export CC=icc

export ARMCI_NETWORK=ARMCI

```

Would you please give me a way or suggestion to solve this problem?

Best regards.

[Edoardo Aprà]

Did you look at this page on the NWChem website https://nwchemgit.github.io/ARMCI.html#automated-installation-of-armci-mpi?

[Fuwen Luo]

Yes, I executed ./install-armci-mpi and successfully installed armci-mpi. I also set EXTERNAL_ARMCI_PATH=$NWCHEM_TOP/external-armci. But it seems that when I built NWChem, it can't find the location of ARMCI-MPI.

[Edoardo Aprà]

Could you try the following and see if it fixes your problem?

cd $NWCHEM_TOP

wget https://github.com/edoapra/nwchem/commit/46eb23533e2f37a239499f75f11219826e78411c.patch

patch -p1 < 46eb23533e2f37a239499f75f11219826e78411c.patch

cd src/tools

make

[Fuwen Luo]

I can build NWChem now. Thanks!

[Edoardo Aprà]

You are welcome. The fix is now in the NWChem repository.