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?
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