Commit 6b9a0a55 authored by Andrew Emerson's avatar Andrew Emerson
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QE markdown mods

parent 04a109f2
...@@ -9,11 +9,11 @@ Full documentation is available from the project website [QuantumEspresso](https ...@@ -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. In this README we give information relevant for its use in the UEABS.
### Standard CPU version ### 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 ### GPU version
The GPU port of Quantum Espresso is a version of the program which has been 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 experiments is v6.0, even though further versions becamse available later during the
activity. activity.
...@@ -168,48 +168,43 @@ In the UEABS repository you will find a directory for each computer system teste ...@@ -168,48 +168,43 @@ In the UEABS repository you will find a directory for each computer system teste
instructions and job scripts. instructions and job scripts.
In the following we describe in detail the execution procedure for the Marconi computer system. 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 Quantum Espresso has already been installed on the cluster
Marconi and can be accessed via a specific module: and can be accessed via a specific module:
``` shell ``` shell
module load profile/knl module load profile/phys
module load autoload qe/6.0_knl 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: An example SLURM batch script for the A2 partition is given below:
``` shell ``` shell
#!/bin/bash #!/bin/bash
#SBATCH -N2 #SBATCH --time=06:00:00 # Walltime in hh:mm:ss
#SBATCH --tasks-per-node=64 #SBATCH --nodes=4 # Number of nodes
#SBATCH -A <accountno> #SBATCH --ntasks-per-node=18 # Number of MPI ranks per node
#SBATCH -t 1:00:00 #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 purge
module load profile/knl module load profile/phys
module load autoload qe/6.0_knl 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} 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 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 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 mode using 18 MPI processes/node with the k-points in 4 pools.
will be done by 16 (4x4) tasks.
Note that this script needs to be submitted using the KNL scheduler as follows: Note that this script needs to be submitted using the KNL scheduler as follows:
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