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admin:compilaciones:quantum-espresso [2025/10/30 19:08] – [Thermo_pw] bbruzzoadmin:compilaciones:quantum-espresso [2026/08/25 20:14] (current) – joaquintorres
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 # Install directory - "make install" copies *.x executables there # Install directory - "make install" copies *.x executables there
 PREFIX = /data/shared/apps/quantum-espresso/7.3.1 PREFIX = /data/shared/apps/quantum-espresso/7.3.1
 +</code>
 +
 +==== GPU ====
 +
 +<code>
 +ml intel libxc/6.2.2 ucx/1.15.0-intel hdf5/1.14.6 cmake
 +mkdir build
 +cd build
 +cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_C_FLAGS="-fiopenmp" -DCMAKE_Fortran_FLAGS="-fiopenmp" -DQE_ENABLE_OPENMP=ON -DQE_GPU="openmp;oneapi" -DQE_ENABLE_LIBXC=ON -DLIBXC_ROOT=/data/shared/apps/libxc/6.2.2 -DQE_ENABLE_HDF5=ON -DHDF5_ROOT=/data/shared/apps/hdf5/1.14.6 ../
 +make -j 16
 </code> </code>
admin/compilaciones/quantum-espresso.1761851314.txt.gz · Last modified: by bbruzzo