Commit 6c6a6778 authored by Andrew Emerson's avatar Andrew Emerson
Browse files

Added computer system dirs

parent f2c3dfbd
# Quantum Espresso onthe Juwels system (JSC)
## Notes
- before using ```configure``` perform the following command
```bash
unset ARCH
```
otherwise configure will not detect correctly taht Juwels is a Linux system
- On Juwels both Intel and Parastation MPI libraries are available. Parastation may be
more stable
#!/bin/bash
#
# Example job script for AUSURF (2 k points)
#SBATCH --nodes=1
#SBATCH --ntasks=48
#SBATCH --ntasks-per-node=48
#SBATCH --output=mpi-out.%j
#SBATCH --error=mpi-err.%j
#SBATCH --time=01:00:00
#SBATCH --partition=batch
module load Intel IntelMPI imkl
QE_HOME=$HOME/q-e-qe-6.3
srun $QE_HOME/bin/pw.x -npool 2 -ndiag 16 -input ausurf.in
#!/bin/bash
#module load Intel IntelMPI imkl
# the parastation MPI seems to work better than Intel MPI
module load intel-para/2018b-mt
# the next line is important because otherwise the QE configure does not
# recognise JUWELS as a Linux system
unset ARCH
CC=icc FC=ifort MPIF90=mpiifort ./configure --enable-openmp --with-scalapack=intel
#!/bin/bash
#
# Example job script for AUSURF (2 k points)
#SBATCH --nodes=1
#SBATCH --ntasks=48
#SBATCH --ntasks-per-node=48
#SBATCH --output=mpi-out.%j
#SBATCH --error=mpi-err.%j
#SBATCH --time=01:00:00
#SBATCH --partition=batch
module load Intel IntelMPI imkl
QE_HOME=$HOME/q-e-qe-6.3
srun $QE_HOME/bin/pw.x -npool 2 -ndiag 16
# PizDaint (CSCS, Switzerland)
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