I followed your advice and compile NwChem according to you recommendations. I just remove dependencies solving problem with libnwcutil.a by method described in this thread. I used following 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
cd $NWCHEM_TOP/src
find ./ -name "dependencies" -exec rm {} \; -print
rm -f 64_to_32 32_to_64 tools/build tools/install
make nwchem_config
make 64_to_32
make FC=gfortran
and NwChem was compiled sucessfully. Then I tested NwChem assembled with the same water optimization and it crashed with such error
NWChem Input Module
-------------------
piperazine in aug-cc-pVTZ basis set
-----------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C2V symmetry detected
------
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
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
9: end
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at https://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:geom_binvr: dsyev failed:Received an Error in Communication
How to fix this new problem?
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