Computer Lab: Difference between revisions
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| Line 8: | Line 8: | ||
*How to submit parallel openmx jobs over 16 cores of keldysh: | *How to submit parallel openmx jobs over 16 cores of keldysh: | ||
<pre> | <pre> | ||
$ module load openmx | |||
$ mpirun -np 16 openmx material.in > material.out | $ mpirun -np 16 openmx material.in > material.out | ||
</pre> | </pre> | ||
Revision as of 09:44, 17 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.in > material.out
VASP input files
- H2O relaxation using VASP
- H2O vibrations using VASP
- Band structure of graphene
- Band structure of NiO
