Zeus molpro

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,
 }
 

Servers/Zeus/ARC/.arc/submit.py

@@ -6,36 +6,57 @@
 
 submit_scripts = {
     'local': {
-        'gaussian': """#!/bin/bash -l
+        'gaussian': """#!/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
 
-. ~/.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
 
 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
+
+        """,
+
         },
 }