Computer Lab: Difference between revisions
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==Basic Unix== | ==Basic Unix== | ||
*[https://wiki.physics.udel.edu/wiki_cmpb/images/6/67/LinuxIntro_2024.pdf Hands-on Linux Introduction] | *[https://wiki.physics.udel.edu/wiki_cmpb/images/6/67/LinuxIntro_2024.pdf Hands-on Linux Introduction] | ||
*How to submit parallel jobs over 16 cores of keldysh: | *How to submit parallel VASP jobs over 4 cores of keldysh: | ||
<pre> | |||
module load vasp/5.4.4-intel-2023 | |||
mpirun -n 4 vasp_std | |||
</pre> | |||
*How to submit parallel openmx jobs over 16 cores of keldysh: | |||
<pre> | <pre> | ||
mpirun -np 16 openmx material.in > material.out | mpirun -np 16 openmx material.in > material.out | ||
Revision as of 04:01, 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:
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
