New job files

quantum_espresso/DAVIDE/job-gpu.sh

+#!/bin/bash
+# script for DAVIDE 16 cores/node
+# - 13 nodes, 4 tasks/node, 4 OMP threads/task
+# Below <account> represents the budget
+#SBATCH -N13
+#SBATCH --gres=gpu:4
+#SBATCH -A <account>
+#SBATCH --tasks-per-node=4
+#SBATCH -p dvd_usr_prod
+#SBATCH -t 1:00:00
+
+export OMP_NUM_THREADS=4
+srun -v -np 52 ./pw.x -input ./Ta2O5.in -npool 26

quantum_espresso/Marconi-knl/job

+#!/bin/bash
+# Batch file for using the Intel APS trace facility
+# on Marconi KNL
+#
+#SBATCH -N 4
+#SBATCH --ntasks-per-node=64
+#SBATCH --error=ta205-err.%j
+#SBATCH --mem=80GB
+#SBATCH --time=00:30:00
+#SBATCH -A cin_staff
+#SBATCH -p knl_usr_prod
+
+start_time=$(date +"%s")
+module purge
+module load profile/knl
+module load autoload  qe/6.3_knl
+export OMP_NUM_THREADS=1
+source $INTEL_HOME/performance_snapshots/apsvars.sh
+srun --cpu-bind=cores aps  pw.x -npool 2 -ndiag 32 -input pw.in
+
+end_time=$(date +"%s")
+walltime=$(($end_time-$start_time))
+echo "walltime $walltime"

quantum_espresso/README.md

@@ -189,7 +189,7 @@ An example SLURM batch script for the A2 partition is given below:
 ``` shell
 #!/bin/bash
 #SBATCH -N2
-#SBATCH --tasks-per-node=34
+#SBATCH --tasks-per-node=64
 #SBATCH -A <accountno>
 #SBATCH -t 1:00:00
 
@@ -199,18 +199,17 @@ module load profile/knl
 module load autoload qe/6.0_knl
 
 
-export OMP_NUM_THREADS=4
+export OMP_NUM_THREADS=1
 export MKL_NUM_THREADS=${OMP_NUM_THREADS}
 
-mpirun pw.x -npool 4 -input file.in > file.out
+srun pw.x -npool 2 -ndiag 16 -input file.in > file.out
 
 ```
 
 In the above with the SLURM directives we have asked for 2 KNL nodes (each with 68 cores) in
-cache/quadrant mode and 93 Gb main memory each. We are running QE in
-hybrid mode using 34 MPI processes/node, each with 4 OpenMP
-threads/process and distributing the k-points in 4 pools; the Intel
-MKl library will also use 4 OpenMP threads/process. 
+cache/quadrant mode and 93 Gb main memory each. We are running QE in MPI-only
+mode using 64 MPI processes/node with the k-points in 2 pools; the diagonalisation of the Hamiltonian 
+will be done by 16 (4x4) tasks.
 
 Note that this script needs to be submitted using the KNL scheduler as follows:
 
@@ -233,4 +232,4 @@ Please check the Cineca documentation for information on using the
 | Large test case | CNT | Carbon nanotube | | Large scaling runs only. Memory and time requirements high|
 
 
-Last updated: 14-January-2019
+__Last updated: 14-January-2019__