diff --git a/Servers/Zeus/ARC/.arc/settings.py b/Servers/Zeus/ARC/.arc/settings.py index 8ff8e86..46b56b1 100644 --- a/Servers/Zeus/ARC/.arc/settings.py +++ b/Servers/Zeus/ARC/.arc/settings.py @@ -10,20 +10,21 @@ servers = { 'local': { # Each Zeus node containes 80 cores and 378 GB RAM 'cluster_soft': 'PBS', - 'un': 'alon', + 'un': 'kaplan.kfir', 'cpus': 16, # 20 'memory': 160, # 360 / 4.0 }, } global_ess_settings = { - 'gaussian': ['local'], + 'gaussian': 'local', + 'molpro': 'local', } -supported_ess = ['gaussian'] +supported_ess = ['gaussian', 'molpro'] default_job_settings = { - 'job_total_memory_gb': 32, + 'job_total_memory_gb': 80, 'job_cpu_cores': 16, } diff --git a/Servers/Zeus/ARC/.arc/submit.py b/Servers/Zeus/ARC/.arc/submit.py index aac9bd7..5ec1fb1 100644 --- a/Servers/Zeus/ARC/.arc/submit.py +++ b/Servers/Zeus/ARC/.arc/submit.py @@ -6,7 +6,7 @@ submit_scripts = { 'local': { - 'gaussian': """#!/bin/bash -l + 'gaussian': """#!/bin/sh #PBS -q zeus_all_q #PBS -N {name} @@ -14,21 +14,21 @@ #PBS -o out.txt #PBS -e err.txt -. ~/.bashrc - PBS_O_WORKDIR={pwd} cd $PBS_O_WORKDIR -source /usr/local/g09/setup.sh - -GAUSS_SCRDIR=/gtmp/$PBS_JOBID +GAUSS_SCRDIR=/home/{un}/scratch/g09/$PBS_JOBID +export $GAUSS_SCRDIR mkdir -p $GAUSS_SCRDIR -export GAUSS_SCRDIR=$GAUSS_SCRDIR + +. ~/.bashrc which g09 touch initial_time +source /usr/local/g09/setup.sh + g09 < input.gjf > input.log rm -rf $GAUSS_SCRDIR @@ -36,6 +36,27 @@ touch final_time """, + 'molpro': """#!/bin/sh + +#PBS -q zeus_all_q +#PBS -N {name} +#PBS -l select=1:ncpus={cpus}:mem={memory} +#PBS -o out.txt +#PBS -e err.txt + +PBS_O_WORKDIR={pwd} +cd $PBS_O_WORKDIR + +. ~/.bashrc + +touch initial_time +chmod 777 $PBS_O_WORKDIR +/home/kaplan.kfir/Code/Molpro/bin/molpro -n {cpus} -t 1 input.in + +touch final_time + + """, + }, }