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VASP: Difference between revisions
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To use VASP on Niagara, please see [https://docs.scinet.utoronto.ca/index.php/VASP the SciNet VASP wiki page]. Note that Niagara nodes do not have GPUs, so | To use VASP on Niagara, please see [https://docs.scinet.utoronto.ca/index.php/VASP the SciNet VASP wiki page]. Note that Niagara nodes do not have GPUs, so GPU versions are not available on that system. | ||
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<b>For VASP-4.6</b>, executable files are: | |||
* <code>vasp</code> for standard NVT calculations with non gamma k points | * <code>vasp</code> for standard NVT calculations with non gamma k points | ||
* <code>vasp-gamma</code> for standard NVT calculations with only gamma points | * <code>vasp-gamma</code> for standard NVT calculations with only gamma points | ||
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<b>For VASP-5.4.1, 5.4.4 and 6.1.0 (without CUDA support)</b>, executable files are: | |||
* <code>vasp_std</code> for standard NVT calculations with non gamma k points | * <code>vasp_std</code> for standard NVT calculations with non gamma k points | ||
* <code>vasp_gam</code> for standard NVT calculations with only gamma points | * <code>vasp_gam</code> for standard NVT calculations with only gamma points | ||
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<b>For VASP-5.4.4 and 6.1.0 (with CUDA support)</b>, executable files are: | |||
* <code>vasp_gpu</code> for standard NVT calculations with gamma and non gamma k points | * <code>vasp_gpu</code> for standard NVT calculations with gamma and non gamma k points | ||
* <code>vasp_gpu_ncl</code> for NPT calculations with gamma and non gamma k points | * <code>vasp_gpu_ncl</code> for NPT calculations with gamma and non gamma k points | ||