Dear all ,

Background: Tasks submitted through the gateway are normally calculated. The gateway service is disabled in the cluster. Therefore, tasks cannot be submitted directly through MS in the windows operating system

Operation process: MS builds a single point of energy task of an aluminum cell for the task submission test of PBS, saves the task file, uploads all files in the folder (including hidden files) to the cluster, and uses dos2unix to convert all files.

Error message: After the task is submitted, the.castep file displays the following error:ERROR in cell_check_keywords: Exactly one of LATTICE_CART|LATTICE_ABC must be given

Current trace stack:

cell_check_keywords

cell_read_wrapped

castep

Note: The generated calculation file uses Ms2020 and MS2019, and the error occurs in both MS2019 installed on the cluster.

Analysis: The LATTICE_CART keyword and related parameters exist in the.cell file. After the calculation is complete, the contents of the.cell file are cleared and the.param file disappears.

Question:

① How to solve the above problem

② Why does the.cell file disappear? Is the cell file generated again during MS calculation? This test is for single point computing.

Does the.param file disappear after being called?

Files: test files, scripts and calculated files are uploaded as attachments, please give more guidance, thank you!!