From 39303ef76f69f119ab5dda6c044f632d18df6966 Mon Sep 17 00:00:00 2001
From: germann_e <elsa.germann@psi.ch>
Date: Fri, 9 May 2025 16:09:21 +0200
Subject: [PATCH] ADD: quantum-ESPRESSO docu

---
 _data/sidebars/merlin7_sidebar.yml            |   2 +
 .../05-Software-Support/quantum-espresso.md   | 132 ++++++++++++++++++
 2 files changed, 134 insertions(+)
 create mode 100644 pages/merlin7/05-Software-Support/quantum-espresso.md

diff --git a/_data/sidebars/merlin7_sidebar.yml b/_data/sidebars/merlin7_sidebar.yml
index 1ff6d39..c27ecfe 100644
--- a/_data/sidebars/merlin7_sidebar.yml
+++ b/_data/sidebars/merlin7_sidebar.yml
@@ -68,6 +68,8 @@ entries:
             url: /merlin7/ansys.html
           - title: ANSYS RSM
             url: /merlin7/ansys-rsm.html
+          - title: Quantum ESPRESSO
+            url: /merlin7/quantum-espresso.html
       - title: Support
         folderitems:
         - title: Contact
diff --git a/pages/merlin7/05-Software-Support/quantum-espresso.md b/pages/merlin7/05-Software-Support/quantum-espresso.md
new file mode 100644
index 0000000..5f45fd6
--- /dev/null
+++ b/pages/merlin7/05-Software-Support/quantum-espresso.md
@@ -0,0 +1,132 @@
+---
+title: Quantum Espresso
+keywords: Quantum Espresso software, compile
+summary: "Spack the HPC package manager documentation"
+sidebar: merlin7_sidebar
+toc: false
+permalink: /merlin7/quantum-espresso.html
+---
+
+## Quantum ESPRESSO
+
+Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials:
+
+    PWscf (Plane-Wave Self-Consistent Field)
+    FPMD (First Principles Molecular Dynamics)
+    CP (Car-Parrinello)
+
+## Licensing Terms and Conditions
+
+Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Scientific work done using Quantum ESPRESSO should contain an explicit acknowledgment and reference to the main papers (see Quantum Espresso Homepage for the details).
+
+## How to run on Merlin7
+### A100 nodes
+```bash
+module purge
+module use Spack
+module use unstable
+module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
+```
+### GH nodes
+```bash
+module purge
+module use Spack
+module use unstable
+module load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu quantum-espresso/7.4-gpu-omp
+```
+
+### SBATCH A100, 1 GPU, 64 OpenMP threads, one MPI rank example
+```bash
+#!/bin/bash
+#SBATCH --no-requeue
+#SBATCH --job-name="si64"
+#SBATCH --get-user-env
+#SBATCH --output=_scheduler-stdout.txt
+#SBATCH --error=_scheduler-stderr.txt
+#SBATCH --partition=a100-daily
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --time=06:00:00
+#SBATCH --cpus-per-task=64
+#SBATCH --cluster=gmerlin7
+#SBATCH --gpus=1
+#SBATCH --hint=nomultithread
+
+export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+export OMP_PROC_BIND=spread
+export OMP_PLACES=threads
+
+# Load necessary modules
+module purge
+module use Spack
+module use unstable
+module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
+
+"srun" '$(which pw.x)' '-npool' '1' '-in' 'aiida.in'  > "aiida.out"
+```
+
+## Developing your own GPU code
+### Spack
+1. ```spack config edit ```
+2. Add granularity: microarchitectures to your config (if you use nvhpc compiler! Not needed for CPU builds!)
+```bash
+spack:
+  concretizer:
+    targets:
+      granularity: microarchitectures
+```
+3. ```spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU```
+3. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU```
+4.
+```bash
+mkdir -p /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
+cd /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
+git clone https://gitlab.com/QEF/q-e.git
+```
+5. ```spack develop quantum-espresso@develop```
+6. ```spack install -v```
+
+### Environment modules
+#### CPU
+```bash
+module purge
+module use Spack
+module use unstable
+module load gcc/12.3 fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp
+
+cd <path to QE source directory>
+mkdir build
+cd build
+
+cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
+make [-jN]
+```
+#### A100
+```bash
+module purge
+module use Spack
+module use unstable
+module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu fftw/3.3.10.6-qbxu-omp hdf5/develop-2.0-rjgu netlib-scalapack/2.2.2-3hgw
+
+cd <path to QE source directory>
+mkdir build
+cd build
+
+cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
+make [-jN]
+
+```
+#### GH200
+```bash
+module purge
+module use Spack
+module use unstable
+module load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu fftw/3.3.10-omp hdf5/1.14.5-zi5b nvpl-blas/0.3.0-omp nvpl-lapack/0.2.3.1-omp netlib-scalapack/2.2.0
+
+cd <path to QE source directory>
+mkdir build
+cd build
+
+cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
+make [-jN]
+```