<div dir="ltr"><div class="gmail_quote gmail_quote_container"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> Dear Frederick, Thank you for your prompt response and helpful suggestions. I haven’t yet checked whether the numerical stress tensors are faster than the analytical ones. I initially chose the numerical option thinking it might provide better accuracy, but I will test the analytical stress tensors as well to compare performance. As for CP2K 8.2, there is no specific reason for using this version—it’s simply the version currently installed on our HPC. Regarding the MPI error, I am using mpirun (Open MPI) 4.1.1. Thank you again for your time and assistance. I will implement your suggestions and let you know the outcomes. Best regards, Jawad </blockquote></div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAN8qg5y94txDk%2B%3DU%3DpSu7S%2BDG8QfxXiucpD%2BW6XgCgwsVyeK7A%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAN8qg5y94txDk%2B%3DU%3DpSu7S%2BDG8QfxXiucpD%2BW6XgCgwsVyeK7A%40mail.gmail.com</a>.