Invoking NWChem 7.0.2 with mpirun np -1

[Carlos Nieto]

Hi,

I got installed version NWChem 7.0.2 in my Ubuntu 20.04 LTS.

When executing a quick H2 job with the following commands:

mpirun nwchem tmp.new

or

mpirun -np 2 nwchem tmp.new

everything runs fine. But invoking:

mpirun -np 1 tmp.new

ends in the following, without any output file.
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

Any hints of what is going on?

My file tmp.new is as follows:

=========================

start H_sp_nwchem
echo
geometry
H    0.00100000   0.00100000   0.00100000
end
charge 0
memory 4000 mb
basis
  *   library Def2-TZVP
end
dft
  mult 2
  maxiter 100
  xc pbe0
end
task dft energy
task esp

=====================

Thank you,

Carlos

[Edoardo Aprà]

It's likely that you are using a NWChem binary build with ARMCI_NETWOR=MPI-PR (more details at https://nwchemgit.github.io/ARMCI.html#choosing-the-armci-library)

In essence, this means that you have always to use mpirun -np nprocs, where nprocs>=2 (with only nprocs-1 computing processes).

Could you provide more details about the NWChem installation by sending the output of the following command:

 dpkg-query -l nwchem

Could you also post the output of the two processors' run?

[Edoardo Aprà]

Could you also send the output of the commands

ldd nwchem

which nwchem

[Carlos Nieto]

Hi,

dpkg-query -l nwchem  says there is no found packages like nwchem

ldd nwchem says there is no directroy or folder

which nwchem is /apps/nwchem/nwchem-7.0.2-release/bin/LINUX64/nwchem

Just in case, my env variables are:

=========================

alias nwchem='/apps/nwchem/nwchem-7.0.2-release/bin/LINUX64/nwchem'
export PATH=/apps/nwchem/nwchem-7.0.2-release/bin/LINUX64:$PATH
export CC=gcc
export FC=gfortran
export USE_NOFSCHECK=TRUE
export USE_SCALAPACK=y
export SCALAPACK_SIZE=4
export USE_64TO32=y
export BLAS_SIZE=4
export NWCHEM_TOP=/apps/nwchem/nwchem-7.0.2-release
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-PR
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export TCGRSH="/usr/bin/ssh"
export USE_MPI=y
export USE_MPIF=y
export MPI_LOC=/usr/lib/x86_64-linux-gnu/openmpi
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE="$MPI_LOC/include $MPI_LOC/lib"
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export LD_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu:$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/libscalapack-openmpi.so
export NWCHEM_MODULES="all python"
export PYTHONVERSION=3.8

=====================================

Thanks a lot!

[Edoardo Aprà]

Thanks for sending this.

Your settings seem appropriate to me and everything works as expected (the np=2 output shows ' nproc           =        1' as expected).

If you prefer to have an installation that works with np=1, you would have to change ARMCI_NETWORK as described in https://nwchemgit.github.io/ARMCI.html.

However, ARMCI_NETWORK=MPI-PR gives the best performances overall, especially if run NWChem over multiple computing nodes.