QE markdown mods

quantum_espresso/README.md

@@ -9,11 +9,11 @@ Full documentation is available from the project website [QuantumEspresso](https
 In this README we give information relevant for its use in the UEABS.
 
 ### Standard CPU version
-For the UEABS activity we have used mainly version v6.0 but later versions are now available.
+For the UEABS activity we have used mainly version v6.3 but later versions are now available.
 
 ### GPU version
 The GPU port of Quantum Espresso is a version of the program which has been 
-completely re-written in CUDA FORTRAN by Filippo Spiga. The version program used in these
+completely re-written in CUDA FORTRAN by Filippo Spiga (NVidia). The version program used in these
 experiments is v6.0, even though further versions becamse available later during the 
 activity. 
 
@@ -168,48 +168,43 @@ In the UEABS repository you will find a directory for each computer system teste
 instructions and job scripts.
 In the  following we describe in detail the execution procedure for the Marconi computer system.
 
-### Execution on the Cineca Marconi KNL system
+### Execution on the Cineca Galileo (x86) system
 
-Quantum Espresso has already been installed for the KNL nodes of
-Marconi and can be accessed via a specific module:
+Quantum Espresso has already been installed on the cluster
+and can be accessed via a specific module:
 
 ``` shell
-module load profile/knl
-module load autoload qe/6.0_knl
+module load profile/phys
+module load autoload qe/6.5
 ```
 
-On Marconi the default is to use the MCDRAM as cache, and have the
-cache mode set as quadrant. Other settings for the KNLs on Marconi
-haven't been substantailly tested for Quantum Espresso (e.g. flat
-mode) but significant differences in performance for most inputs are
-not expected.
-
 An example SLURM batch script for the A2 partition is given below:
 
 ``` shell
 #!/bin/bash
-#SBATCH -N2
-#SBATCH --tasks-per-node=64
-#SBATCH -A <accountno>
-#SBATCH -t 1:00:00
-
+#SBATCH --time=06:00:00        # Walltime in hh:mm:ss
+#SBATCH --nodes=4              # Number of nodes
+#SBATCH --ntasks-per-node=18   # Number of MPI ranks per node
+#SBATCH --cpus-per-task=2      # Number of OpenMP threads for each MPI process/rank
+#SBATCH --mem=118000           # Per nodes memory request (MB)
+#SBATCH --account=<your account_no>
+#SBATCH --job-name=jobname
+#SBATCH --partition=gll_usr_prod
 
 module purge
-module load profile/knl
-module load autoload qe/6.0_knl
+module load profile/phys
+module load autoload qe/6.5
 
 
-export OMP_NUM_THREADS=1
+export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
 export MKL_NUM_THREADS=${OMP_NUM_THREADS}
 
-srun pw.x -npool 2 -ndiag 16 -input file.in > file.out
-
+mpirun pw.x -npool 4 -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 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.
+mode using 18 MPI processes/node with the k-points in 4 pools. 
 
 Note that this script needs to be submitted using the KNL scheduler as follows: