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135 lines
4.6 KiB
Markdown
135 lines
4.6 KiB
Markdown
---
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title: Quantum Espresso
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keywords: Quantum Espresso software, compile
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summary: "Quantum Espresso code for electronic-structure calculations and materials modeling at the nanoscale"
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sidebar: merlin7_sidebar
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toc: false
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permalink: /merlin7/quantum-espresso.html
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---
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## Quantum ESPRESSO
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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:
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PWscf (Plane-Wave Self-Consistent Field)
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FPMD (First Principles Molecular Dynamics)
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CP (Car-Parrinello)
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## Licensing Terms and Conditions
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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).
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## How to run on Merlin7
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### A100 nodes
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```bash
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module purge
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module use Spack
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module use unstable
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module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
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```
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### GH nodes
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```bash
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module purge
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module use Spack
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module use unstable
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module load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu quantum-espresso/7.4-gpu-omp
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```
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### SBATCH A100, 1 GPU, 64 OpenMP threads, one MPI rank example
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```bash
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#!/bin/bash
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#SBATCH --no-requeue
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#SBATCH --job-name="si64"
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#SBATCH --get-user-env
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#SBATCH --output=_scheduler-stdout.txt
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#SBATCH --error=_scheduler-stderr.txt
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#SBATCH --partition=a100-daily
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#SBATCH --nodes=1
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#SBATCH --ntasks-per-node=1
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#SBATCH --time=06:00:00
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#SBATCH --cpus-per-task=64
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#SBATCH --cluster=gmerlin7
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#SBATCH --gpus=1
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#SBATCH --hint=nomultithread
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export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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export OMP_PROC_BIND=spread
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export OMP_PLACES=threads
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# Load necessary modules
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module purge
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module use Spack
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module use unstable
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module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
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"srun" '$(which pw.x)' '-npool' '1' '-in' 'aiida.in' > "aiida.out"
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```
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## Developing your own GPU code
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### Spack
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1. ```spack config edit ```
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2. Add granularity: microarchitectures to your config (if you use nvhpc compiler! Not needed for CPU builds!)
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```bash
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spack:
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concretizer:
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targets:
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granularity: microarchitectures
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```
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3. ```spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU```
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3. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU```
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4.
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```bash
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mkdir -p /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
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cd /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
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git clone https://gitlab.com/QEF/q-e.git
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```
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5. ```spack develop quantum-espresso@develop```
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6. ```spack install -v```
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### Environment modules
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#### CPU
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```bash
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module purge
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module use Spack
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module use unstable
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module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u
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cd <path to QE source directory>
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mkdir build
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cd build
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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 ..
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make [-jN]
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```
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#### A100
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```bash
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module purge
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module use Spack
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module use unstable
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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 cmake/3.31.6-oe7u
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cd <path to QE source directory>
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mkdir build
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cd build
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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 ..
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make [-jN]
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```
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#### GH200
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Unfortunately this doesn't work with the develop version of Q-E, it fails at ~40% because of an internal error. This could be solved with a new nvhpc compiler, but since PSI decided to go away from GH nodes I am not sure this is worth invastigating. Please go back to A100 or try to correct the fortran module that fails...
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```bash
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module purge
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module use Spack
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module use unstable
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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 cmake/3.30.5-f4b7
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cd <path to QE source directory>
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mkdir build
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cd build
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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 ..
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make [-jN]
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```
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