Computer Lab: Difference between revisions
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==VASP input files== | ==VASP input files== | ||
*[https://wiki.physics.udel.edu/wiki_cmpb/images/c/c3/Dft_hand_on_h2o_relaxation.pdf H<sub>2</sub>O | * H<sub>2</sub>O relaxation using VASP: [https://wiki.physics.udel.edu/wiki_cmpb/images/c/c3/Dft_hand_on_h2o_relaxation.pdf PDF], [[Media:H2O_relaxation.zip|files]] | ||
*H<sub>2</sub>O vibrations using VASP: [https://wiki.physics.udel.edu/wiki_cmpb/images/e/e0/Dft_hand_on_h2o_vibration.pdf PDF],[[Media:H2O_vibration.zip|files]] | |||
*[https://wiki.physics.udel.edu/wiki_cmpb/images/9/9a/Dft_hand_on_graphene.pdf Band structure of graphene] | *[https://wiki.physics.udel.edu/wiki_cmpb/images/9/9a/Dft_hand_on_graphene.pdf Band structure of graphene] | ||
**[[Media:Graphene_files.zip|graphene]] | **[[Media:Graphene_files.zip|graphene]] | ||
Revision as of 15:00, 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
- Band structure of NiO
OpenMX input files
