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CPU nodes
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GH nodes
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<a href="https://gitea.psi.ch/hpce/gitea-pages/_edit/master/docs/merlin7/05-Software-Support/quantum-espresso.md" title="Edit this page" class="md-content__button md-icon" rel="edit">
<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M10 20H6V4h7v5h5v3.1l2-2V8l-6-6H6c-1.1 0-2 .9-2 2v16c0 1.1.9 2 2 2h4zm10.2-7c.1 0 .3.1.4.2l1.3 1.3c.2.2.2.6 0 .8l-1 1-2.1-2.1 1-1c.1-.1.2-.2.4-.2m0 3.9L14.1 23H12v-2.1l6.1-6.1z"></path></svg>
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<h1 id="quantum-espresso">Quantum Espresso<a class="headerlink" href="#quantum-espresso" title="Permanent link"></a></h1>
<h2 id="quantum-espresso_1">Quantum ESPRESSO<a class="headerlink" href="#quantum-espresso_1" title="Permanent link"></a></h2>
<p>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:</p>
<div class="language-text highlight"><span class="filename">Text Only</span><pre><span></span><code>PWscf (Plane-Wave Self-Consistent Field)
FPMD (First Principles Molecular Dynamics)
CP (Car-Parrinello)
</code></pre></div>
<h2 id="licensing-terms-and-conditions">Licensing Terms and Conditions<a class="headerlink" href="#licensing-terms-and-conditions" title="Permanent link"></a></h2>
<p>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).</p>
<h2 id="how-to-run-on-merlin7">How to run on Merlin7<a class="headerlink" href="#how-to-run-on-merlin7" title="Permanent link"></a></h2>
<h3 id="75">7.5<a class="headerlink" href="#75" title="Permanent link"></a></h3>
<h3 id="cpu-nodes">CPU nodes<a class="headerlink" href="#cpu-nodes" title="Permanent link"></a></h3>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-0-1"><a id="__codelineno-0-1" name="__codelineno-0-1" href="#__codelineno-0-1"></a>module<span class="w"> </span>purge
</span><span id="__span-0-2"><a id="__codelineno-0-2" name="__codelineno-0-2" href="#__codelineno-0-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-0-3"><a id="__codelineno-0-3" name="__codelineno-0-3" href="#__codelineno-0-3"></a>module<span class="w"> </span>load<span class="w"> </span>gcc/12.3<span class="w"> </span>openmpi/5.0.9-xqhy-A100-gpu<span class="w"> </span>quantum-espresso/7.5-zfwh-omp
</span></code></pre></div>
<h3 id="gh-nodes">GH nodes<a class="headerlink" href="#gh-nodes" title="Permanent link"></a></h3>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-1-1"><a id="__codelineno-1-1" name="__codelineno-1-1" href="#__codelineno-1-1"></a>module<span class="w"> </span>purge
</span><span id="__span-1-2"><a id="__codelineno-1-2" name="__codelineno-1-2" href="#__codelineno-1-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-1-3"><a id="__codelineno-1-3" name="__codelineno-1-3" href="#__codelineno-1-3"></a>module<span class="w"> </span>load<span class="w"> </span>nvhpc/25.7<span class="w"> </span>openmpi/4.1.8-l3jj-GH200-gpu<span class="w"> </span>quantum-espresso/7.5-2ysd-gpu-omp
</span></code></pre></div>
<h3 id="741">7.4.1<a class="headerlink" href="#741" title="Permanent link"></a></h3>
<h3 id="a100-nodes">A100 nodes<a class="headerlink" href="#a100-nodes" title="Permanent link"></a></h3>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-2-1"><a id="__codelineno-2-1" name="__codelineno-2-1" href="#__codelineno-2-1"></a>module<span class="w"> </span>purge
</span><span id="__span-2-2"><a id="__codelineno-2-2" name="__codelineno-2-2" href="#__codelineno-2-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-2-3"><a id="__codelineno-2-3" name="__codelineno-2-3" href="#__codelineno-2-3"></a>module<span class="w"> </span>load<span class="w"> </span>nvhpc/25.3<span class="w"> </span>openmpi/main-6bnq-A100-gpu<span class="w"> </span>quantum-espresso/7.4.1-nxsw-gpu-omp
</span></code></pre></div>
<h3 id="gh-nodes_1">GH nodes<a class="headerlink" href="#gh-nodes_1" title="Permanent link"></a></h3>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-3-1"><a id="__codelineno-3-1" name="__codelineno-3-1" href="#__codelineno-3-1"></a>module<span class="w"> </span>purge
</span><span id="__span-3-2"><a id="__codelineno-3-2" name="__codelineno-3-2" href="#__codelineno-3-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-3-3"><a id="__codelineno-3-3" name="__codelineno-3-3" href="#__codelineno-3-3"></a>module<span class="w"> </span>load<span class="w"> </span>nvhpc/25.3<span class="w"> </span>openmpi/5.0.7-e3bf-GH200-gpu<span class="w"> </span>quantum-espresso/7.4.1-gxvj-gpu-omp
</span></code></pre></div>
<h3 id="sbatch-a100-1-gpu-64-openmp-threads-one-mpi-rank-example">SBATCH A100, 1 GPU, 64 OpenMP threads, one MPI rank example<a class="headerlink" href="#sbatch-a100-1-gpu-64-openmp-threads-one-mpi-rank-example" title="Permanent link"></a></h3>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-4-1"><a id="__codelineno-4-1" name="__codelineno-4-1" href="#__codelineno-4-1"></a><span class="ch">#!/bin/bash</span>
</span><span id="__span-4-2"><a id="__codelineno-4-2" name="__codelineno-4-2" href="#__codelineno-4-2"></a><span class="c1">#SBATCH --no-requeue</span>
</span><span id="__span-4-3"><a id="__codelineno-4-3" name="__codelineno-4-3" href="#__codelineno-4-3"></a><span class="c1">#SBATCH --job-name="si64"</span>
</span><span id="__span-4-4"><a id="__codelineno-4-4" name="__codelineno-4-4" href="#__codelineno-4-4"></a><span class="c1">#SBATCH --get-user-env</span>
</span><span id="__span-4-5"><a id="__codelineno-4-5" name="__codelineno-4-5" href="#__codelineno-4-5"></a><span class="c1">#SBATCH --output=_scheduler-stdout.txt</span>
</span><span id="__span-4-6"><a id="__codelineno-4-6" name="__codelineno-4-6" href="#__codelineno-4-6"></a><span class="c1">#SBATCH --error=_scheduler-stderr.txt</span>
</span><span id="__span-4-7"><a id="__codelineno-4-7" name="__codelineno-4-7" href="#__codelineno-4-7"></a><span class="c1">#SBATCH --partition=a100-daily</span>
</span><span id="__span-4-8"><a id="__codelineno-4-8" name="__codelineno-4-8" href="#__codelineno-4-8"></a><span class="c1">#SBATCH --nodes=1</span>
</span><span id="__span-4-9"><a id="__codelineno-4-9" name="__codelineno-4-9" href="#__codelineno-4-9"></a><span class="c1">#SBATCH --ntasks-per-node=1</span>
</span><span id="__span-4-10"><a id="__codelineno-4-10" name="__codelineno-4-10" href="#__codelineno-4-10"></a><span class="c1">#SBATCH --time=06:00:00</span>
</span><span id="__span-4-11"><a id="__codelineno-4-11" name="__codelineno-4-11" href="#__codelineno-4-11"></a><span class="c1">#SBATCH --cpus-per-task=64</span>
</span><span id="__span-4-12"><a id="__codelineno-4-12" name="__codelineno-4-12" href="#__codelineno-4-12"></a><span class="c1">#SBATCH --cluster=gmerlin7</span>
</span><span id="__span-4-13"><a id="__codelineno-4-13" name="__codelineno-4-13" href="#__codelineno-4-13"></a><span class="c1">#SBATCH --gpus=1</span>
</span><span id="__span-4-14"><a id="__codelineno-4-14" name="__codelineno-4-14" href="#__codelineno-4-14"></a><span class="c1">#SBATCH --hint=nomultithread</span>
</span><span id="__span-4-15"><a id="__codelineno-4-15" name="__codelineno-4-15" href="#__codelineno-4-15"></a>
</span><span id="__span-4-16"><a id="__codelineno-4-16" name="__codelineno-4-16" href="#__codelineno-4-16"></a><span class="nb">export</span><span class="w"> </span><span class="nv">OMP_NUM_THREADS</span><span class="o">=</span><span class="nv">$SLURM_CPUS_PER_TASK</span>
</span><span id="__span-4-17"><a id="__codelineno-4-17" name="__codelineno-4-17" href="#__codelineno-4-17"></a><span class="nb">export</span><span class="w"> </span><span class="nv">OMP_PROC_BIND</span><span class="o">=</span>spread
</span><span id="__span-4-18"><a id="__codelineno-4-18" name="__codelineno-4-18" href="#__codelineno-4-18"></a><span class="nb">export</span><span class="w"> </span><span class="nv">OMP_PLACES</span><span class="o">=</span>threads
</span><span id="__span-4-19"><a id="__codelineno-4-19" name="__codelineno-4-19" href="#__codelineno-4-19"></a>
</span><span id="__span-4-20"><a id="__codelineno-4-20" name="__codelineno-4-20" href="#__codelineno-4-20"></a><span class="c1"># Load necessary modules</span>
</span><span id="__span-4-21"><a id="__codelineno-4-21" name="__codelineno-4-21" href="#__codelineno-4-21"></a>module<span class="w"> </span>purge
</span><span id="__span-4-22"><a id="__codelineno-4-22" name="__codelineno-4-22" href="#__codelineno-4-22"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-4-23"><a id="__codelineno-4-23" name="__codelineno-4-23" href="#__codelineno-4-23"></a>module<span class="w"> </span>load<span class="w"> </span>nvhpc/25.3<span class="w"> </span>openmpi/main-6bnq-A100-gpu<span class="w"> </span>quantum-espresso/7.4.1-nxsw-gpu-omp
</span><span id="__span-4-24"><a id="__codelineno-4-24" name="__codelineno-4-24" href="#__codelineno-4-24"></a>
</span><span id="__span-4-25"><a id="__codelineno-4-25" name="__codelineno-4-25" href="#__codelineno-4-25"></a><span class="s2">"srun"</span><span class="w"> </span><span class="s1">'$(which pw.x)'</span><span class="w"> </span><span class="s1">'-npool'</span><span class="w"> </span><span class="s1">'1'</span><span class="w"> </span><span class="s1">'-in'</span><span class="w"> </span><span class="s1">'aiida.in'</span><span class="w"> </span>&gt;<span class="w"> </span><span class="s2">"aiida.out"</span>
</span></code></pre></div>
<h2 id="developing-your-own-gpu-code">Developing your own GPU code<a class="headerlink" href="#developing-your-own-gpu-code" title="Permanent link"></a></h2>
<h3 id="spack">Spack<a class="headerlink" href="#spack" title="Permanent link"></a></h3>
<ol>
<li><code>spack config edit</code></li>
<li>Add granularity: microarchitectures to your config (if you use nvhpc compiler! Not needed for CPU builds!)
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-5-1"><a id="__codelineno-5-1" name="__codelineno-5-1" href="#__codelineno-5-1"></a>spack:
</span><span id="__span-5-2"><a id="__codelineno-5-2" name="__codelineno-5-2" href="#__codelineno-5-2"></a><span class="w"> </span>concretizer:
</span><span id="__span-5-3"><a id="__codelineno-5-3" name="__codelineno-5-3" href="#__codelineno-5-3"></a><span class="w"> </span>unify:<span class="w"> </span><span class="nb">false</span>
</span><span id="__span-5-4"><a id="__codelineno-5-4" name="__codelineno-5-4" href="#__codelineno-5-4"></a><span class="w"> </span>targets:
</span><span id="__span-5-5"><a id="__codelineno-5-5" name="__codelineno-5-5" href="#__codelineno-5-5"></a><span class="w"> </span>granularity:<span class="w"> </span>microarchitectures
</span></code></pre></div></li>
<li><code>spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU</code></li>
<li><code>spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU</code></li>
<li><code>spack develop quantum-espresso@develop # clone the code under /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso</code></li>
<li>Make changes in /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso</li>
<li>Build: <code>spack install [-jN] -v --until=build quantum-espresso@develop</code></li>
</ol>
<h3 id="environment-modules">Environment modules<a class="headerlink" href="#environment-modules" title="Permanent link"></a></h3>
<h4 id="cpu">CPU<a class="headerlink" href="#cpu" title="Permanent link"></a></h4>
<p><a href="https://gitea.psi.ch/HPCE/spack-psi"><img alt="Pipeline" src="https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/q-e_cpu_merlin7.yml/badge.svg?branch=main"></a></p>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-6-1"><a id="__codelineno-6-1" name="__codelineno-6-1" href="#__codelineno-6-1"></a>module<span class="w"> </span>purge
</span><span id="__span-6-2"><a id="__codelineno-6-2" name="__codelineno-6-2" href="#__codelineno-6-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-6-3"><a id="__codelineno-6-3" name="__codelineno-6-3" href="#__codelineno-6-3"></a>module<span class="w"> </span>load<span class="w"> </span>gcc/12.3<span class="w"> </span>openmpi/main-syah<span class="w"> </span>fftw/3.3.10.6-qbxu-omp<span class="w"> </span>hdf5/1.14.5-t46c<span class="w"> </span>openblas/0.3.29-omp<span class="w"> </span>cmake/3.31.6-oe7u
</span><span id="__span-6-4"><a id="__codelineno-6-4" name="__codelineno-6-4" href="#__codelineno-6-4"></a>
</span><span id="__span-6-5"><a id="__codelineno-6-5" name="__codelineno-6-5" href="#__codelineno-6-5"></a><span class="nb">cd</span><span class="w"> </span>&lt;path<span class="w"> </span>to<span class="w"> </span>QE<span class="w"> </span><span class="nb">source</span><span class="w"> </span>directory&gt;
</span><span id="__span-6-6"><a id="__codelineno-6-6" name="__codelineno-6-6" href="#__codelineno-6-6"></a>mkdir<span class="w"> </span>build
</span><span id="__span-6-7"><a id="__codelineno-6-7" name="__codelineno-6-7" href="#__codelineno-6-7"></a><span class="nb">cd</span><span class="w"> </span>build
</span><span id="__span-6-8"><a id="__codelineno-6-8" name="__codelineno-6-8" href="#__codelineno-6-8"></a>
</span><span id="__span-6-9"><a id="__codelineno-6-9" name="__codelineno-6-9" href="#__codelineno-6-9"></a>cmake<span class="w"> </span>-DQE_ENABLE_MPI:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_OPENMP:BOOL<span class="o">=</span>ON<span class="w"> </span>-DCMAKE_C_COMPILER:STRING<span class="o">=</span>mpicc<span class="w"> </span>-DCMAKE_Fortran_COMPILER:STRING<span class="o">=</span>mpif90<span class="w"> </span>-DQE_ENABLE_HDF5:BOOL<span class="o">=</span>ON<span class="w"> </span>..
</span><span id="__span-6-10"><a id="__codelineno-6-10" name="__codelineno-6-10" href="#__codelineno-6-10"></a>make<span class="w"> </span><span class="o">[</span>-jN<span class="o">]</span>
</span></code></pre></div>
<h4 id="a100">A100<a class="headerlink" href="#a100" title="Permanent link"></a></h4>
<p><a href="https://gitea.psi.ch/HPCE/spack-psi"><img alt="Pipeline" src="https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/q-e_gpu_merlin7.yml/badge.svg?branch=main"></a></p>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-7-1"><a id="__codelineno-7-1" name="__codelineno-7-1" href="#__codelineno-7-1"></a>module<span class="w"> </span>purge
</span><span id="__span-7-2"><a id="__codelineno-7-2" name="__codelineno-7-2" href="#__codelineno-7-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-7-3"><a id="__codelineno-7-3" name="__codelineno-7-3" href="#__codelineno-7-3"></a>module<span class="w"> </span>load<span class="w"> </span>nvhpc/25.3<span class="w"> </span>openmpi/main-6bnq-A100-gpu<span class="w"> </span>fftw/3.3.10.6-qbxu-omp<span class="w"> </span>hdf5/develop-2.0-rjgu<span class="w"> </span>netlib-scalapack/2.2.2-3hgw<span class="w"> </span>cmake/3.31.6-oe7u
</span><span id="__span-7-4"><a id="__codelineno-7-4" name="__codelineno-7-4" href="#__codelineno-7-4"></a>
</span><span id="__span-7-5"><a id="__codelineno-7-5" name="__codelineno-7-5" href="#__codelineno-7-5"></a><span class="nb">cd</span><span class="w"> </span>&lt;path<span class="w"> </span>to<span class="w"> </span>QE<span class="w"> </span><span class="nb">source</span><span class="w"> </span>directory&gt;
</span><span id="__span-7-6"><a id="__codelineno-7-6" name="__codelineno-7-6" href="#__codelineno-7-6"></a>mkdir<span class="w"> </span>build
</span><span id="__span-7-7"><a id="__codelineno-7-7" name="__codelineno-7-7" href="#__codelineno-7-7"></a><span class="nb">cd</span><span class="w"> </span>build
</span><span id="__span-7-8"><a id="__codelineno-7-8" name="__codelineno-7-8" href="#__codelineno-7-8"></a>
</span><span id="__span-7-9"><a id="__codelineno-7-9" name="__codelineno-7-9" href="#__codelineno-7-9"></a>cmake<span class="w"> </span>-DQE_ENABLE_MPI:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_OPENMP:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_SCALAPACK:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_CUDA:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_MPI_GPU_AWARE:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_OPENACC:BOOL<span class="o">=</span>ON<span class="w"> </span>-DCMAKE_C_COMPILER:STRING<span class="o">=</span>mpicc<span class="w"> </span>-DCMAKE_Fortran_COMPILER:STRING<span class="o">=</span>mpif90<span class="w"> </span>-DQE_ENABLE_HDF5:BOOL<span class="o">=</span>ON<span class="w"> </span>..
</span><span id="__span-7-10"><a id="__codelineno-7-10" name="__codelineno-7-10" href="#__codelineno-7-10"></a>make<span class="w"> </span><span class="o">[</span>-jN<span class="o">]</span>
</span></code></pre></div>
<h4 id="gh200">GH200<a class="headerlink" href="#gh200" title="Permanent link"></a></h4>
<p><a href="https://gitea.psi.ch/HPCE/spack-psi"><img alt="Pipeline" src="https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/q-e_gh_merlin7.yml/badge.svg?branch=main"></a></p>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-8-1"><a id="__codelineno-8-1" name="__codelineno-8-1" href="#__codelineno-8-1"></a>salloc<span class="w"> </span>--partition<span class="o">=</span>gh-daily<span class="w"> </span>--clusters<span class="o">=</span>gmerlin7<span class="w"> </span>--time<span class="o">=</span><span class="m">08</span>:00:00<span class="w"> </span>--ntasks<span class="o">=</span><span class="m">4</span><span class="w"> </span>--nodes<span class="o">=</span><span class="m">1</span><span class="w"> </span>--gpus<span class="o">=</span><span class="m">1</span><span class="w"> </span>--mem<span class="o">=</span><span class="m">40000</span><span class="w"> </span><span class="nv">$SHELL</span>
</span><span id="__span-8-2"><a id="__codelineno-8-2" name="__codelineno-8-2" href="#__codelineno-8-2"></a>ssh<span class="w"> </span>&lt;allocated_gpu&gt;
</span><span id="__span-8-3"><a id="__codelineno-8-3" name="__codelineno-8-3" href="#__codelineno-8-3"></a>module<span class="w"> </span>purge
</span><span id="__span-8-4"><a id="__codelineno-8-4" name="__codelineno-8-4" href="#__codelineno-8-4"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-8-5"><a id="__codelineno-8-5" name="__codelineno-8-5" href="#__codelineno-8-5"></a>module<span class="w"> </span>load<span class="w"> </span>nvhpc/25.3<span class="w"> </span>openmpi/5.0.7-e3bf-GH200-gpu<span class="w"> </span>fftw/3.3.10-sfpw-omp<span class="w"> </span>hdf5/develop-2.0-ztvo<span class="w"> </span>nvpl-blas/0.4.0.1-3zpg<span class="w"> </span>nvpl-lapack/0.3.0-ymy5<span class="w"> </span>netlib-scalapack/2.2.2-qrhq<span class="w"> </span>cmake/3.31.6-5dl7
</span><span id="__span-8-6"><a id="__codelineno-8-6" name="__codelineno-8-6" href="#__codelineno-8-6"></a>
</span><span id="__span-8-7"><a id="__codelineno-8-7" name="__codelineno-8-7" href="#__codelineno-8-7"></a><span class="nb">cd</span><span class="w"> </span>&lt;path<span class="w"> </span>to<span class="w"> </span>QE<span class="w"> </span><span class="nb">source</span><span class="w"> </span>directory&gt;
</span><span id="__span-8-8"><a id="__codelineno-8-8" name="__codelineno-8-8" href="#__codelineno-8-8"></a>mkdir<span class="w"> </span>build
</span><span id="__span-8-9"><a id="__codelineno-8-9" name="__codelineno-8-9" href="#__codelineno-8-9"></a><span class="nb">cd</span><span class="w"> </span>build
</span><span id="__span-8-10"><a id="__codelineno-8-10" name="__codelineno-8-10" href="#__codelineno-8-10"></a>
</span><span id="__span-8-11"><a id="__codelineno-8-11" name="__codelineno-8-11" href="#__codelineno-8-11"></a>cmake<span class="w"> </span>-DQE_ENABLE_MPI:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_OPENMP:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_SCALAPACK:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_CUDA:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_MPI_GPU_AWARE:BOOL<span class="o">=</span>ON<span class="w"> </span>-DQE_ENABLE_OPENACC:BOOL<span class="o">=</span>ON<span class="w"> </span>-DCMAKE_C_COMPILER:STRING<span class="o">=</span>mpicc<span class="w"> </span>-DCMAKE_Fortran_COMPILER:STRING<span class="o">=</span>mpif90<span class="w"> </span>-DQE_ENABLE_HDF5:BOOL<span class="o">=</span>ON<span class="w"> </span>..
</span><span id="__span-8-12"><a id="__codelineno-8-12" name="__codelineno-8-12" href="#__codelineno-8-12"></a>make<span class="w"> </span><span class="o">[</span>-jN<span class="o">]</span>
</span></code></pre></div>
<h2 id="q-e-sirius">Q-E-SIRIUS<a class="headerlink" href="#q-e-sirius" title="Permanent link"></a></h2>
<p>SIRIUS enabled fork of QuantumESPRESSO</p>
<h3 id="cpu_1">CPU<a class="headerlink" href="#cpu_1" title="Permanent link"></a></h3>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-9-1"><a id="__codelineno-9-1" name="__codelineno-9-1" href="#__codelineno-9-1"></a>module<span class="w"> </span>purge
</span><span id="__span-9-2"><a id="__codelineno-9-2" name="__codelineno-9-2" href="#__codelineno-9-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-9-3"><a id="__codelineno-9-3" name="__codelineno-9-3" href="#__codelineno-9-3"></a>module<span class="w"> </span>load<span class="w"> </span>gcc/12.3<span class="w"> </span>openmpi/5.0.8-mx6f<span class="w"> </span>q-e-sirius/1.0.1-dtn4-omp
</span></code></pre></div>
<h3 id="a100-nodes_1">A100 nodes<a class="headerlink" href="#a100-nodes_1" title="Permanent link"></a></h3>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-10-1"><a id="__codelineno-10-1" name="__codelineno-10-1" href="#__codelineno-10-1"></a>module<span class="w"> </span>purge
</span><span id="__span-10-2"><a id="__codelineno-10-2" name="__codelineno-10-2" href="#__codelineno-10-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-10-3"><a id="__codelineno-10-3" name="__codelineno-10-3" href="#__codelineno-10-3"></a>module<span class="w"> </span>load<span class="w"> </span>gcc/12.3<span class="w"> </span>openmpi/5.0.8-lsff-A100-gpu<span class="w"> </span>q-e-sirius/1.0.1-7snv-omp
</span></code></pre></div>
<h3 id="gh-nodes_2">GH nodes<a class="headerlink" href="#gh-nodes_2" title="Permanent link"></a></h3>
<div class="language-bash highlight"><span class="filename">Bash</span><pre><span></span><code><span id="__span-11-1"><a id="__codelineno-11-1" name="__codelineno-11-1" href="#__codelineno-11-1"></a>module<span class="w"> </span>purge
</span><span id="__span-11-2"><a id="__codelineno-11-2" name="__codelineno-11-2" href="#__codelineno-11-2"></a>module<span class="w"> </span>use<span class="w"> </span>Spack<span class="w"> </span>unstable
</span><span id="__span-11-3"><a id="__codelineno-11-3" name="__codelineno-11-3" href="#__codelineno-11-3"></a>module<span class="w"> </span>load<span class="w"> </span>gcc/12.3<span class="w"> </span>openmpi/5.0.8-tx2w-GH200-gpu<span class="w"> </span>q-e-sirius/1.0.1-3dwi-omp
</span></code></pre></div>
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