Dear all,
I compiled NWChem 6.6 on Ubuntu 17.04. I used the following steps.
export NWCHEM_TOP=/home/ravi/Desktop/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all python
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export MPI_LIB=/usr/lib/x86_64-linux-gnu/openmpi/lib
export MPI_INCLUDE=/usr/lib/x86_64-linux-gnu/openmpi/include
export USE_NOFSCHECK=TRUE
export MRCC_METHODS=TRUE
export PYTHONHOME=/usr/lib/python3.5
export PYTHONVERSION=3.5
export USE_PYTHONCONFIG=Y
export USE_PYTHON64=Y
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-3.5m-x86_64-linux-gnu
export USE_SCALAPACK=y
export SCALAPACK="-L/usr/lib/libscalapack-openmpi.so.1 -llibblacs-openmpi.so.1"
> cd $NWCHEM_TOP/src
> make clean
> make 64_to_32
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
export USE_INTERNALBLAS=y
Compilation
> make nwchem_config
> make 64_to_32
> make cc=icc F=gfortran
I have got nwchem binaries, however, whilst trying to run a test job, I got segmentation fault error.
Here is the input file:
echo
title "Nitrogen cc-pvdz SCF geometry optimization"
geometry
n 0 0 0
n 0 0 1.08
end
basis
n library cc-pvdz
end
scf
direct
end
task scf optimize
>nwchem n2.nw > n2.out
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
0 0x7f819ed74ed7 in ???
1 0x7f819ed7410d in ???
2 0x7f819e4947ef in ???
3 0x7f819f0e8244 in ???
4 0x559d69bf316a in ???
5 0x559d69bf321b in ???
6 0x559d69bf208e in ???
7 0x559d672ed2de in nwchem
at /home/ravi/Desktop/nwchem-6.6/src/nwchem.F:84
8 0x559d672ede84 in main
at /home/ravi/Desktop/nwchem-6.6/src/nwchem.F:369
Segmentation fault (core dumped)
Could someone please help to resolve the error?
Thank you.
KRISH
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