https://gitlab.com/QEF/q-e-gpu/-/wikis/home
Quantum Espresso GPU je preveden s pgi/19.10, cuda/10-1, single GPU i parametrima:
./configure F90=pgfortran FC=pgfortran MPIF90=pgfortran CC=pgcc CXX=pgc++ --with-cuda=$CUDA_HOME --with-cuda-runtime=10.1 --with-cuda-cc=70 --enable-openmp --with-scalapack=no --prefix=/apps/qe-gpu/v.6.5Max/ make -j 3 pw make install
Dostupne verzije su:
| Verzija | Modul |
|---|---|
| v.6.5Max | quantum-espresso-gpu/v.6.5Max |
Važno
Quantum Espresso GPU verzija podržava samo jedan GPU
Primjer korištenja:
#$ -pe gpu 1 module load quantum-espresso-gpu/v.6.5Max export OMP_NUM_THREADS=$NSLOTS cuda-wrapper.sh pw.x ...