geom_binvr: ysyev failed

60 views
Skip to first unread message

Carlos Nieto

unread,
Nov 18, 2021, 10:48:52 AM11/18/21
to NWChem Forum
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

unread,
Nov 18, 2021, 12:20:45 PM11/18/21
to NWChem Forum
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

unread,
Nov 22, 2021, 10:44:03 AM11/22/21
to NWChem Forum
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
test.nw

Edoardo Aprà

unread,
Nov 22, 2021, 6:04:25 PM11/22/21
to NWChem Forum
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

unread,
Nov 23, 2021, 9:51:23 AM11/23/21
to NWChem Forum
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

unread,
Nov 23, 2021, 3:31:40 PM11/23/21
to NWChem Forum
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

unread,
Nov 24, 2021, 3:01:14 PM11/24/21
to NWChem Forum
Succeeded!!

Thank you very much!!
Reply all
Reply to author
Forward
0 new messages