https://gitlab.com/QEF/q-e-gpu/-/wikis/homeQuantum Espresso GPU je preveden s pgi
Dostupne verzije su:
| Verzija | Modul | Preveden s | Multi GPU |
|---|---|---|---|
| v.6.5Max | quantum-espresso-gpu/v.6.5Max | pgi/19.10, cuda/10-1, |
...
| Code Block |
|---|
./configure F90=pgfortran FC=pgfortran MPIF90=pgfortran CC=pgcc CXX=pgc++ --with-cuda=$CUDA_HOME --with-cuda-runtime=10.1 --with-cuda-cc=70 --enable-openmp --with-scalapack=no --prefix=/apps/qe-gpu/v.6.5Max/
make -j 3 pw
make install |
Dostupne verzije su:
| mkl | NE | ||
| v.6.7 | quantum-espresso-gpu/6.7 | nvhpc/21.5, cuda/11-3, mkl | DA |
| 7.1 | quantum-espresso/7.1 | nvhpc/21.5, cuda/11-3, MKL | DA |
| Verzija | Modul | ||
|---|---|---|---|
| v.6.5Max | quantum-espresso-gpu/v.6.5Max |
| Note | ||
|---|---|---|
| ||
Quantum Espresso GPU verzija verzija v.6.5Max podržava samo jedan GPU. Za multi GPU koristiti v.6.7. U GPU verziji programa dolazi do povećane potrošnje VRAM memorije i može izbaciti grešku "0: ALLOCATE: 709704720 bytes requested; status = 2(out of memory)" više na https://gitlab.com/QEF/q-e/-/issues/280 |
Primjer korištenja v.6.5Max:
| Code Block |
|---|
#$ -cwd #$ -pe gpu 1 module load quantum-espresso-gpu/v.6.5Max export OMP_NUM_THREADS=$NSLOTS1 cuda-wrapper.sh pw.x ... |
Primjer korištenja v.6.7:
| Code Block |
|---|
#$ -cwd
#$ -pe gpusingle 3
module load quantum-espresso-gpu/6.7
export OMP_NUM_THREADS=1
openmpi-wrapper.sh pw.x < poslani_podaci.txt |