<div dir="ltr">yes.</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Oct 10, 2013 at 2:53 PM, Huan Wang <span dir="ltr"><<a href="mailto:huan...@mail.huji.ac.il" target="_blank">huan...@mail.huji.ac.il</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Hi Sandeep,<br><br></div>Thanks for your response. I checked the .out file, <br><br> *** SCF run converged in 8 steps *** before 12282 steps.<br>
*** SCF run converged in 46 steps *** after 12285 steps. <br>
<br></div>So, the speed gets slower because of the increasing of SCF cycles, right?<br><br></div>Huan<br><br></div><div class="gmail_extra"><br><br><div class="gmail_quote"><div><div class="h5">On Thu, Oct 10, 2013 at 10:21 AM, Sandeep Kumar Reddy <span dir="ltr"><<a href="mailto:kuma...@gmail.com" target="_blank">kuma...@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Hi,<div> How many SCF cycles are done at each time? Is time consumed for one SCF cycle is same through out the file or different?</div>
<div><br></div><div><br></div><div>-Sandeep</div><div><br></div></div>
<div class="gmail_extra"><br><br><div class="gmail_quote"><div><div>On Thu, Oct 10, 2013 at 1:37 PM, <span dir="ltr"><<a href="mailto:huan...@mail.huji.ac.il" target="_blank">huan...@mail.huji.ac.il</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><div dir="ltr">Dear All<br><br>I am newbie in CP2K and trying to run MD simulation on the benzene-water cluster with BLYP functional. I found a strange <span lang="en"><span>phenomenon when I check one of the NVE output files with the f</span></span><span lang="en"><span>ilename extension</span></span><span lang="en"><span> of <span style="color:rgb(0,0,255)">.ener</span><span style="background-color:rgb(0,0,255)"></span><span></span>.<br>
<br>The CPU time slowed down significantly after step 12283 and </span></span><span lang="en"><span>maintained at</span></span><span lang="en"><span> about 150 second per step, which is about 5 times slower then before. It's really strange.<br>
<br> Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]<br> 12277 2455.400000 0.004615105 53.975302012 -93.209237077 -93.204621972 32.676000000<br>
12278 2455.600000 0.004554319 53.264389062 -93.209175336 -93.204621017 25.941000000<br> 12279 2455.800000 0.004477901 52.370652066 -93.209100361 -93.204622460 27.608000000<br>
12280 2456.000000 0.004389585 51.337767916 -93.209016032 -93.204626447 31.057000000<br> 12281 2456.200000 0.004294098 50.221008923 -93.208930688 -93.204636591 35.537000000<br>
12282 2456.400000 0.004195678 49.069951491 -93.208874337 -93.204678659 42.166000000<br> <span style="color:rgb(0,0,255)"> 12283 2456.600000 0.004098685 47.935580829 -93.208858546 -93.204759862 1520.481000000</span><br style="color:rgb(0,0,255)">
<span style="color:rgb(0,0,255)"> 12284 2456.800000 0.004007606 46.870382332 -93.209547310 -93.205539704 1178.503000000</span><br style="color:rgb(0,0,255)"><span style="color:rgb(0,0,255)"> 12285 2457.000000 0.003928017 45.939562457 -93.209440855 -93.205512838 159.525000000</span><br style="color:rgb(0,0,255)">
<span style="color:rgb(0,0,255)"> 12286 2457.200000 0.003863711 45.187480563 -93.209381444 -93.205517733 100.369000000</span><br style="color:rgb(0,0,255)"><span style="color:rgb(0,0,255)"> 12287 2457.400000 0.003816545 44.635855919 -93.209341414 -93.205524869 180.518000000</span><br style="color:rgb(0,0,255)">
<span style="color:rgb(0,0,255)"> 12288 2457.600000 0.003787950 44.301429998 -93.209313620 -93.205525670 177.989000000</span><br style="color:rgb(0,0,255)"><span style="color:rgb(0,0,255)"> 12289 2457.800000 0.003777429 44.178378817 -93.209302005 -93.205524576 183.117000000</span><br style="color:rgb(0,0,255)">
<span style="color:rgb(0,0,255)"> 12290 2458.000000 0.003783800 44.252896955 -93.209306256 -93.205522455 167.403000000</span><br style="color:rgb(0,0,255)"><span style="color:rgb(0,0,255)"> 12291 2458.200000 0.003804956 44.500317791 -93.209323936 -93.205518981 170.942000000</span><br style="color:rgb(0,0,255)">
<span style="color:rgb(0,0,255)"> 12292 2458.400000 0.003838006 44.886855625 -93.209362127 -93.205524121 164.687000000</span><br style="color:rgb(0,0,255)"><span style="color:rgb(0,0,255)"> 12293 2458.600000 0.003879900 45.376822142 -93.209396261 -93.205516361 169.787000000</span><br style="color:rgb(0,0,255)">
<span style="color:rgb(0,0,255)"> 12294 2458.800000 0.003927307 45.931252941 -93.209449982 -93.205522676 171.395000000</span><br style="color:rgb(0,0,255)"><span style="color:rgb(0,0,255)"> 12295 2459.000000 0.003977013 46.512588588 -93.209491677 -93.205514664 164.978000000</span><br>
<br></span></span>Is that a normal phenomenon? If it is abnormal, does anyone has some suggestion to help me fix this problem? Thanks a lot.<br><br>Best regards,<br>Huan<span><font color="#888888"><br><span lang="en"><span><br>
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