diff --git a/Servers/Zeus/ARC/.arc/settings.py b/Servers/Zeus/ARC/.arc/settings.py index 8ff8e86..2842226 100644 --- a/Servers/Zeus/ARC/.arc/settings.py +++ b/Servers/Zeus/ARC/.arc/settings.py @@ -18,9 +18,10 @@ global_ess_settings = { 'gaussian': ['local'], + 'molpro': ['local'] } -supported_ess = ['gaussian'] +supported_ess = ['gaussian', 'molpro'] default_job_settings = { 'job_total_memory_gb': 32, diff --git a/Servers/Zeus/ARC/.arc/submit.py b/Servers/Zeus/ARC/.arc/submit.py index 705f73b..4ec33d7 100644 --- a/Servers/Zeus/ARC/.arc/submit.py +++ b/Servers/Zeus/ARC/.arc/submit.py @@ -50,7 +50,7 @@ PBS_O_WORKDIR={pwd} cd $PBS_O_WORKDIR -MOLPRO_SCRDIR=/tmp/{un}/scratch/molpro/$PBS_JOBID +MOLPRO_SCRDIR=/gtmp/{un}/scratch/molpro/$PBS_JOBID export MOLPRO_SCRDIR=$MOLPRO_SCRDIR mkdir -p $MOLPRO_SCRDIR @@ -74,6 +74,8 @@ rm -rf $MOLPRO_SCRDIR +cd $PBS_O_WORKDIR + touch final_time """