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Code Block
titlegpaw info
$ module load GPAW/22.1.0
$ gpaw info
 -------------------------------------------------------------------------------------------------------------
| python-3.8.12     /apps/virtenv/gpaw22.1.0/bin/python3.8                                                    |
| gpaw-22.1.0       /apps/virtenv/gpaw22.1.0/lib/python3.8/site-packages/gpaw/                                |
| ase-3.22.1        /apps/virtenv/gpaw22.1.0/lib/python3.8/site-packages/ase/                                 |
| numpy-1.22.2      /apps/virtenv/gpaw22.1.0/lib/python3.8/site-packages/numpy/                               |
| scipy-1.8.0       /apps/virtenv/gpaw22.1.0/lib/python3.8/site-packages/scipy/                               |
| libxc-5.2.2       yes                                                                                       |
| _gpaw             /apps/virtenv/gpaw22.1.0/lib/python3.8/site-packages/_gpaw.cpython-38-x86_64-linux-gnu.so |
| MPI enabled       yes                                                                                       |
| OpenMP enabled    no                                                                                        |
| scalapack         yes                                                                                       |
| Elpa              no                                                                                        |
| FFTW              yes                                                                                       |
| libvdwxc          yes                                                                                       |
| PAW-datasets (1)  /apps/virtenv/gpaw22.1.0/paw-datasets/gpaw-setups-0.9.20000/                              |
 -------------------------------------------------------------------------------------------------------------


Code Block
titlegpaw-parallel.sge
#$ -N gpaw-parallel
#$ -q p28.q
#$ -pe *mpi 14
#$ -cwd

module load GPAW/22.1.0

mpirun --mca btl_openib_allow_ib true -hostfile $TMPDIR/machines -np $NSLOTS gpaw python Ag3Au_test_srce.py


Warning

U izradi


Instalacija

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