Computer Lab: Difference between revisions
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==VASP input files== | ==VASP input files== | ||
* H<sub>2</sub>O relaxation using VASP: [[Media:Dft_hand_on_h2o_relaxation.pdf|PDF]], [[Media:H2O_relaxation.zip|files]] | * H<sub>2</sub>O relaxation using VASP: [[Media:Dft_hand_on_h2o_relaxation.pdf|PDF]], [[Media:H2O_relaxation.zip|files]] | ||
*H<sub>2</sub>O vibrations using VASP: [ | *H<sub>2</sub>O vibrations using VASP: [[Media:Dft_hand_on_h2o_vibration.pdf|PDF]], [[Media:H2O_vibration.zip|files]] | ||
*[ | *Band structure of graphene: [[Media:Dft_hand_on_graphene.pdf|PDF]], [[Media:Graphene_files.zip|files]] | ||
*Band structure of NiO: [[Media:Dft_hand_on_nio.pdf|PDF]], [[Media:NiO_files.zip|files]] | |||
*[ | |||
==OpenMX input files== | ==OpenMX input files== | ||
Revision as of 15:03, 18 August 2024
Basic Unix
- Hands-on Linux Introduction
- How to submit parallel VASP jobs over 4 cores of keldysh:
$ module load vasp/5.4.4-intel-2023 $ mpirun -n 4 vasp_std
- How to submit parallel openmx jobs over 16 cores of keldysh:
$ module load openmx $ mpirun -np 16 openmx material.dat -nt 4 > material.std
Note that OpenMX has hybrid MPI/OpenMP parallelization, so nt specifies the number of threads in each process managed by MPI. If '-nt' is not specified, then the number of threads is set to 1, which corresponds to the flat MPI parallelization.
VASP input files
- H2O relaxation using VASP: PDF, files
- H2O vibrations using VASP: PDF, files
- Band structure of graphene: PDF, files
- Band structure of NiO: PDF, files
OpenMX input files
