geom_binvr: ysyev failed

[Carlos Nieto]

Hi,

I´m a brand new user of NWChem. When running a test job, the next output appeards:

geom_binvr: ysyev failed

Any insights around this?

Thank you kindly,

Carlos Nieto

[Edoardo Aprà]

Could you post the input file of this test job so that we can verify whether it is a NWChem bug?

Could you provide details about the NWChem installation you are using,  too?

[Carlos Nieto]

HI,

Input file is test.nw.

NWCHem installation is nwchem-7.0.2-release built up from source, and my machine is a LINUX64.

KInd regards,

Carlos

[Edoardo Aprà]

It is likely to be an installation problem.

Could you post the environmental variables you did set and the compilation steps you performed?

[Carlos Nieto]

Hi,

These are the env variables:

alias nwchem='/apps/nwchem/nwchem-7.0.2-release/bin/LINUX64/nwchem'
export CC=gcc
export FC=gfortran
export USE_NOFSCHECK=TRUE
export USE_SCALAPACK=y
export USE_64TO32=y
export BLAS_SIZE=8
export NWCHEM_TOP=/apps/nwchem/nwchem-7.0.2-release
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-PR
export LARGE_FILES=1
export USE_NOFSCHECK=1
export TCGRSH="/usr/bin/ssh"
export USE_MPI=y
export USE_MPIF=y
export MPI_LOC=/usr/lib/x86_64-linux-gnu/openmpi
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export LD_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu/:$LD_LIBRARY_PATH
export BLASOPT=/usr/lib/x86_64-linux-gnu/libopenblas.so
export LAPACK_LIB=/usr/lib/x86_64-linux-gnu/liblapack.so
export SCALAPACK=/usr/lib/x86_64-linux-gnu/libmkl_scalapack_ilp64.so
export NWCHEM_MODULES="all python"
export PYTHONVERSION=3.8

However, for some reason I need to introduce them in the command line when invoking make, otherwise it displays following message (even having BLASOPT in the bashrc):

NWChem's Performance is degraded by not setting BLASOPT
Please consider using ATLAS, GotoBLAS2, OpenBLAS, Intel MKL,
IBM ESSL, AMD ACML, etc. to improve performance.
If you decide to not use a fast implementation of BLAS/LAPACK,
please define USE_INTERNALBLAS=y and the internal Netlib will be used.

Once I included in the bashrc the env. variables, I proceed with make. But, as I sais, only works if I put all the variables at once togetehr with make in the shell.

Hope this helps...

Thank you very much,

Carlos

[Edoardo Aprà]

The main problem is that /usr/lib/x86_64-linux-gnu/libopenblas.so and usr/lib/x86_64-linux-gnu/liblapack.so use 32-bit integers (aka BLAS_SIZE=4).

The other issue is that /usr/lib/x86_64-linux-gnu/libmkl_scalapack_ilp64.so uses 64-bit integers, instead.

I suggest the following steps:

export BLAS_SIZE=4

export SCLAPACK_SIZE=4

export SCALAPACK=/usr/lib/x86_64-linux-gnu/libmkl_scalapack_lp64.so

cd $NWCHEM_TOP/src

rm -f 64_to_32

make 64_to_32

cd tools

make clean

make

cd ../64to32blas

make clean

cd ..

make

[Carlos Nieto]

Succeeded!!

Thank you very much!!