[molpro-user] Typo in molpro startup script

Andy May MayAJ1 at cardiff.ac.uk
Wed Nov 16 14:10:39 GMT 2011


Luc,

Thanks for reporting this. I've fixed this in our repository and the 
change will be available in the next patch to Molpro 2010.1.

Many thanks,

Andy

On 16/11/11 13:09, Luc Vereecken wrote:
> Hi all,
>
> When examining the molpro script in the bin directory that starts the
> calculations, I found what seems to be a typo preventing the proper
> parsing of the "--tasks" option.
>
> The relevant section is
> -----------
> while test "x$1" != x ; do
> case $1 in
> --hostfile-format ) shift; HOSTFILE_FORMAT="$1" ;;
> --launcher ) shift; LAUNCHER="$1" ;;
> --nodefile ) shift; nodefile="$1" ;;
> -n | tasks ) shift; nodelist="$1" ;;
> -n* ) nodelist="`echo \"$1\" | sed -e 's/^-n//g'`" ;;
> -N | --task-specification ) shift; NODELIST="$1" ;;
> -t | --omp-num-threads ) shift; OMP_NUM_THREADS="$1" ;;
> --tcgssh ) TCGRSH="`which ssh`" ;;
> -v ) verbose=1; MOLPRO_OPTIONS="$MOLPRO_OPTIONS -v";;
> -x ) shift; exe="$1" ;;
> * ) MOLPRO_OPTIONS="$MOLPRO_OPTIONS $1" ;;
> esac
> shift
> done
> ---------------------
>
> On the sixth line of this section, the parsing of the options looks for
> the "tasks" option, not the "--tasks" option as described in the manual,
> section 2.2.1 (specifying parallel execution).
>
> Cheers,
> Luc
>
>
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> Molpro-user at molpro.net
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