Pressure nan and E_pair inf

Hi @shoriful_Islam,

Please have a look at the guidelines post to help you investigate your problem and formulate your question at best. Note that this is a common issue so your likely to find a solution in the forum. If not you can ask a more detailed question explaining your problem.

Diverging pair energy and pressure are a common sign of bad geometry or wrong set of units. Also note that the input files your provide are wrong and leads to a format error when used because of the inconsistency between the atom types number and the Masses section of the data file.

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