<div dir="ltr"><div><div>Thank you very much.<br></div>I saw the trajectory of my file with VMD, the protonated water molecule rotates on the benzene ring. So may be that is the reason why CP2K takes more time for SCF converging. <br>
<br></div>Huan<br><br><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Oct 10, 2013 at 11:24 AM, Sandeep Kumar Reddy <span dir="ltr"><<a href="mailto:kuma...@gmail.com" target="_blank">kuma...@gmail.com</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">yes.</div><div class="HOEnZb"><div class="h5"><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>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><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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