Compiling NwChem 6.8.1 on Ubuntu 18.04 with OpenMPI 4.0 failed


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I successfully compiled NwChem 6.8.1 with OpenMPI 4.0 and OpenBLAS with this script

#!/bin/bash
rm -r bin lib
sed -i "s/MPI_Errhandler_set/MPI_Comm_set_errhandler/g" ./src/tools/ga-5.6.5/tcgmsg/tcgmsg-mpi/misc.c
sed -i "s/MPI_Type_struct/MPI_Type_create_struct/g" ./src/tools/ga-5.6.5/comex/src-armci/message.c
export USE_NOIO=TRUE
export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export BLAS_SIZE=4
export BLASOPT="-L/opt/OpenBLAS-0.2.20-no_threads/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MRCC_METHODS=TRUE
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
export USE_64TO32=y
cd $NWCHEM_TOP/src
find ./ -name "dependencies" -exec rm {} \; -print
make clean
rm -f 64_to_32 32_to_64 tools/build tools/install
make nwchem_config
make 64_to_32
make FC=gfortran


Builded NwChem sucessfully optimized water, piperazine and model iron complex
start Fe-complex
title "Fe-complex in aug-cc-pvdz basis set"
charge 0
memory 16384 mb
geometry units angstrom noautoz
 O                    -0.19030099     1.54117745     1.34778886
 H                    -1.12699354     1.37729590     1.57395555
 C                    -0.10793345     2.76930217     0.68773150
 C                    -0.21723755     3.96596989     1.38268840
 C                    -0.10988377     5.16982667     0.68887603
 C                     0.10988377     5.16982667    -0.68887603
 C                     0.21723755     3.96596989    -1.38268840
 C                     0.10793345     2.76930217    -0.68773150
 O                     0.19030099     1.54117745    -1.34778886
 H                     1.12699354     1.37729590    -1.57395555
 Fe                    0.00000000     0.00000000     0.00000000
 CL                   -2.34942604     0.00000000     0.00000000
 CL                    2.34942604     0.00000000     0.00000000
 O                    -0.19030099    -1.54117745    -1.34778886
 H                    -1.12699354    -1.37729590    -1.57395555
 C                    -0.10793345    -2.76930217    -0.68773150
 C                     0.10793345    -2.76930217     0.68773150
 C                     0.21723755    -3.96596989     1.38268840
 C                     0.10988377    -5.16982667     0.68887603
 C                    -0.10988377    -5.16982667    -0.68887603
 C                    -0.21723755    -3.96596989    -1.38268840
 O                     0.19030099    -1.54117745     1.34778886
 H                     1.12699354    -1.37729590     1.57395555
 H                    -0.37478880     3.94096053     2.45992155
 H                    -0.19482736     6.11116445     1.22873926
 H                     0.19482736     6.11116445    -1.22873926
 H                     0.37478880     3.94096053    -2.45992155
 H                     0.37478880    -3.94096053     2.45992155
 H                     0.19482736    -6.11116445     1.22873926
 H                    -0.19482736    -6.11116445    -1.22873926
 H                    -0.37478880    -3.94096053    -2.45992155
end
dft
        iterations 100
        xc m06-2x
        vectors input Fe-complex.optimized.movecs output Fe-complex.movecs
end
basis
        C  library aug-cc-pvdz
        H  library aug-cc-pvdz
        O  library aug-cc-pvtz
        Cl library aug-cc-pvtz
        Fe library aug-cc-pvtz
end
driver
        maxiter 50
        xyz Fe-complex_steps
end
task dft optimize

dplot
        vectors Fe-complex.movecs
        limitxyz
                -4.5 4.5 150
                -7.0 7.0 200
                -4.0 4.0 100
        spin total
        gaussian
        output Fe-complex.cube
end
task dplot


Problem
         ------
          auto-z
          ------
     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
 ------------------------------------------------------------------------
 geom_binvr: dsyev failed      94721208745984


was solved by addition of
noautoz
according to this thread

Is it possible to build NwChem with AVX2 instructions?