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VASP: Difference between revisions
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For VASP-5.4.1, there are three different executable files as well: | For VASP-5.4.1, 5.4.4 (without cuda module), and 6.1.0 (without cuda module) there are three different executable files as well: | ||
* <code>vasp_std</code> for standard NVT calculation and non-gamma k-points | * <code>vasp_std</code> for standard NVT calculation and non-gamma k-points | ||
* <code>vasp_gam</code> for standard NVT calculation and only gamma-point | * <code>vasp_gam</code> for standard NVT calculation and only gamma-point | ||
* <code>vasp_ncl</code> for NPT ensemble and non-gamma-point calculations | * <code>vasp_ncl</code> for NPT ensemble and non-gamma-point calculations | ||
For VASP-5.4.4 and 6.1.0 with cuda module there are two different executable files as well: | |||
* <code>vasp_gpu</code> for standard NVT calculation gamma and non-gamma k-point | |||
* <code>vasp_gpu_ncl</code> for NPT ensemble and both, gamma and non-gamma-point calculations | |||
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* [http://theory.cm.utexas.edu/vtsttools/ Transition State Tools] | * [http://theory.cm.utexas.edu/vtsttools/ Transition State Tools] | ||
* [https://github.com/henniggroup/VASPsol VASPsol] | * [https://github.com/henniggroup/VASPsol VASPsol] | ||
== Vasp-GPU == | |||
Vasp-GPU runs on both GPU and CPU of the node. Usually calculation on GPU is much more expensive than CPU, there we highly recommend users to perform a benchmark using one or 2 GPU t make sure they are suing maximum GPU utilization. Fig.1 show a benchmark of Si crystal that contains 256 atoms in unit-cell. | |||
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