<div>HI everyone,</div><div>I am trying to run a geometry optimization of rgd and deca-alanine - as shown in the attachments - but I seem to get an error- as shown in the slurm output files and the calculations don't even start. I am very new to CP2K and would like guidance in any shape or form. Thank you all for your time and effort.<br></div><div>P.S. I tried to add a MEMORY Subsection to see if that would allow the calculations to run for the deca-alanine but it seems not to work - slurm-4235.out <br></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
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>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/fcc7f97e-32f5-49da-b1a4-c9fa40cbf04dn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/fcc7f97e-32f5-49da-b1a4-c9fa40cbf04dn%40googlegroups.com</a>.<br />