Added computer system dirs

quantum_espresso/Juwels/README.md

+# 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

quantum_espresso/Juwels/ausurf.job

+#!/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

quantum_espresso/Juwels/install.sh

+#!/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
+

quantum_espresso/Juwels/job

+#!/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

quantum_espresso/PizDaint/README.md

+# PizDaint (CSCS, Switzerland)