<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi Giulia,<div>it's not easy to say with these few info. Don't you get any error message from the OS?</div><div>Neither locallog files?</div><div><br></div><div>Teo</div><div><br><div><div><div>On Jul 12, 2011, at 3:56 PM, giulia palermo wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div class="gmail_quote">Dear all,<br>I am a new cp2k user and I am working with a big enzyme/inhibitor system (~180000 atoms) in order to study the covalent inhibition of the enzyme.<br>I am running the calculations on an IBM sp6 machine and I asked 64 processors for 05.55 hours (in order to quickly enter in the queue).<br>
<br>I successfully did the first geometry optimization step for the QM part, maintaining fixed the Classical enzymatic environment.<br><br>Now I am trying to equilibrate the system in NVT ensemble at 300K, asking 1000 steps (with a timestep of 0.5 fs). <br>
Unfortunately, the calculation finishes after 40 steps even if the Energy values seem to be good.<br><br>I send an e-mail to the IBM-sp6 system managers. They reply that could be a memory problem.<br>So, I tried several times to change the memory in the submission file (run.ll that you will find in attachment),<br>
but the problem persists.<br><br>Have you any suggestion about what could be the problem?<br>You will also find in attachment the input file (md01.inp) <br><br><br>Thank you<br><font color="#888888">Giulia Palermo<br><br>
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<span><md01.inp></span><span><run.ll></span></blockquote></div><br></div></div></body></html>