How to continue a SAPT0 calculation?

SAPT
1

Hello,

I have a lengthy SAPT0 calculation on a complex with about 246 atoms. The scratch files produced are around 1TB in size and the calculation ran for 16 hours on a compute cluster. However, the job terminated due to TIMEOUT. I didn’t anticipate that the job would take 16 hours. Is there a way to continue the calculation from the point it stopped? Furthermore, is there a way to roughly estimate the amount of time it would take to run a SAPT0 job?

Thank you so much!

2

Unfortunately there is not a way to restart such a failed calculation.

To get a very rough estimate of how long the calculation might take, you can extrapolate from a smaller calculation. SAPT0 should scale like O(N^5).