TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: jbaltrus on June 25, 2011, 11:43:41 PM

Title: parallel aoforce 6.3.1
Post by: jbaltrus on June 25, 2011, 11:43:41 PM

I can;t seem to get it going in parallel. It always start a single process, not sure why:

#!/bin/bash -l
#PBS -l nodes=1:ppn=8

export TURBODIR=/share/apps/turbomole631
export PATH=$TURBODIR/scripts:$PATH
export TURBOTMPDIR=/scratch

cd $PBS_O_WORKDIR

## set locale to C
unset LANG
unset LC_CTYPE

# set stack size limit to unlimited:
ulimit -s unlimited

# Count the number of nodes
PBS_L_NODENUMBER=`wc -l < $PBS_NODEFILE`

# Check if this is a parallel job
if [ $PBS_L_NODENUMBER -gt 1 ]; then
##### Parallel job
# Set environment variables for a MPI job
    export PARA_ARCH=MPI
    export PATH="${TURBODIR}/bin/`sysname`:${PATH}"
    export PARNODES=8
    export NCPUS=8
else
##### Sequentiel job
# set the PATH for Turbomole calculations
    export PATH="${TURBODIR}/bin/`sysname`:${PATH}"
fi

jobex -c 500 -energy 7 -gcart 4 -l /share/apps/turbomole631/bin/em64t-unknown-linux-gnu_mpi -ri
export PARA_ARCH=SMP
aoforce>aoforce.out

Title: Re: parallel aoforce 6.3.1
Post by: Arnim on June 27, 2011, 10:47:40 AM

Hi,

use 'export PARA_ARCH=SMP' for the SMP version of aoforce.

Cheers,

Arnim

Title: Re: parallel aoforce 6.3.1
Post by: jbaltrus on June 27, 2011, 03:57:35 PM

Arnim,

but it's there, the line before the last. Or it would not work this way, e.g. running optimization with MPI, then exporting SMP and running aoforce?

Jonas

Title: Re: parallel aoforce 6.3.1
Post by: Arnim on June 28, 2011, 01:01:36 PM

The variable PARA_ARCH only changes the output of sysname. If you just set it and don't use sysname afterwards, nothing will happen.
It can be seen as a two-step strategy to tell the OS, where to find scripts or binaries.
First, set export PARA_ARCH=SMP and then export PATH="${TURBODIR}/bin/`sysname`:${PATH}".
With this, the path is set to the SMP version.

Cheers,

Arnim