Help Center/ Cloud Container Instance/ FAQs/ Container Workload FAQs/ Why Does the Intel oneAPI Toolkit Fail to Run VASP Tasks Occasionally?

Updated on 2024-05-08 GMT+08:00

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Why Does the Intel oneAPI Toolkit Fail to Run VASP Tasks Occasionally?

Vienna Ab initio Simulation Package (VASP) tasks (used for electronic structure computing and quantum mechanics-molecular dynamics simulation) running on the Intel oneAPI Toolkit (Intel parallel computing platform) depends on the physical CPU version. If pod specifications are not high, VASP tasks may fail to run. If this happens, change the oneAPI version or upgrade pod specifications (at least four cores).

Parent topic: Container Workload FAQs

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