Skylake job file added.

quantum_espresso/Marconi-skylake/submit.job

+#!/bin/bash 
+#SBATCH -J prace-qe
+#SBATCH --mem=120GB
+#SBATCH --time=00:30:00
+#SBATCH --nodes=5
+#SBATCH --ntasks=240
+#SBATCH --ntasks-per-node=48
+#SBATCH --cpus-per-task=1
+#SBATCH --account=cin_staff
+#SBATCH --partition=skl_usr_prod
+#ENDSLURM
+
+
+start_time=$(date +"%s")
+
+module load profile/chem; module load autoload qe/6.3
+
+export OMP_NUM_THREADS=1
+
+
+ mpirun -n 240 pw.x -input ausurf.in -npool 2 -ndiag 16
+
+
+
+
+touch ready
+end_time=$(date +"%s")
+walltime=$(($end_time-$start_time))
+echo "walltime $walltime"

quantum_espresso/README.md

@@ -228,8 +228,8 @@ Please check the Cineca documentation for information on using the
 | UEABS name | QE name | Description | k-points | Notes|
 |------------|---------------|-------------|----------|------|
 | Small test case | AUSURF | 112 atoms | 2 | < 4-8 nodes on most systems |
-| Medium test case | TA2O5 | Tantalum oxide| 26| Medium scaling, often 20 nodes |
-| Large test case | CNT | Carbon nanotube | | Large scaling runs only. Memory and time requirements high|
+| Large test case | TA2O5 | Tantalum oxide| 26| Medium scaling, often 20 nodes |
+| Very Large test case | CNT | Carbon nanotube | | Large scaling runs only. Memory and time very requirements high|
 
 
-__Last updated: 14-January-2019__
+__Last updated: 29-April-2019__