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Dostupne verzije i pripadajući moduli:
| Verzija | Modul |
|---|
| 22.1.0 | GPAW/22.1.0 |
Primjer korištenja:
| Code Block |
|---|
|
$ 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/ |
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|
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Priprema
Libxc - 5.2.2
| Code Block |
|---|
|
module load intel/2019
CC=icc FC=ifort CPPFLAGS='-std=gnu99'
./configure --prefix=/apps/virtenv/gpaw22.1.0/dependencies/libxc
--enable-shared
make install |
FFTW3 - 3.3.10
| Code Block |
|---|
|
module load intel/2019
CC=icc FC=ifort ./configure
--prefix=/apps/virtenv/gpaw22.1.0/dependencies/fftw3 --enable-mpi
--enable-shared
make install |
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Kreiranje Conda okruženja:
| Code Block |
|---|
title | conda env |
|---|
conda create --prefix /apps/virtenv/gpaw22.1.0 python=3.8 |
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