<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px">Hi,</span><br style="font-family:arial,sans-serif;font-size:13px"><div class="gmail_extra" style="font-family:arial,sans-serif;font-size:13px"><br><br>
<div class="gmail_quote"><div class="im">On Mon, Jan 20, 2014 at 6:08 PM, Jeff Hammond <span dir="ltr"><<a href="mailto:jeff.science@gmail.com" target="_blank">jeff.science@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
The report of zero CPU utilization suggests you are not making<br>progress on the computation. You could be slamming on swap space or<br>thrashing disk. Or perhaps something has failed and the job is hung.<br><br></blockquote>
</div><div>Yes, I noticed that three processors are running (100%) and there is swapping between processors, meaning something is running.<br></div><div class="im"><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
The negative number is probably just an overflow because you're<br>running for an unreasonably long time. You should determine if your<br>job is making progress using the MolPro log file(s) rather than top or<br>equivalent.<br>
<br></blockquote></div><div>In ROHF-CCSD(T), how can you know if the calculation is making progress during the (T) part?</div><div>As usual, the calculation just finish CCSD and then print the (T) part at the end. There is no % report like in RHF-CCSD(T).</div>
<div class="im"><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">As a side note, I ran ROHF-CCSD(T) with 39 electrons in 711 AOs in 72<br>
minutes last week (using a completely different setup altogether).<br>You are far too patient and should look into getting a bigger<br>computer.<br></blockquote></div><div>My calculations consist of 90 electrons, open shell, C1 symmetry, so that it will take a lot of time.</div>
</div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jan 20, 2014 at 6:08 PM, Jeff Hammond <span dir="ltr"><<a href="mailto:jeff.science@gmail.com" target="_blank">jeff.science@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The report of zero CPU utilization suggests you are not making<br>
progress on the computation. You could be slamming on swap space or<br>
thrashing disk. Or perhaps something has failed and the job is hung.<br>
<br>
The negative number is probably just an overflow because you're<br>
running for an unreasonably long time. You should determine if your<br>
job is making progress using the MolPro log file(s) rather than top or<br>
equivalent.<br>
<br>
As a side note, I ran ROHF-CCSD(T) with 39 electrons in 711 AOs in 72<br>
minutes last week (using a completely different setup altogether).<br>
You are far too patient and should look into getting a bigger<br>
computer.<br>
<br>
Jeff<br>
<div><div class="h5"><br>
On Mon, Jan 20, 2014 at 9:55 AM, Quan Phung <<a href="mailto:manhquank9@gmail.com">manhquank9@gmail.com</a>> wrote:<br>
> Dear Molpro users,<br>
><br>
> Currently, I'm doing very large R-CCSD(T) calculations (with about 600 basis<br>
> functions).<br>
> Based on my experience from other similar systems, I know that the<br>
> calculation will<br>
> take place at least 30 days. After running about 20 days, I noticed that the<br>
> system reported<br>
> the running time as a negative number -5965423h-14:-8, and it is just<br>
> hanging there (using htop or top). The processors are still running but I'm<br>
> not sure if the calculations continue or not.<br>
> Or is this a bug of molpro?<br>
> I need an advice: should I kill the job or let it there?<br>
><br>
> This is the screenshot of htop.<br>
> <a href="https://www.dropbox.com/s/yvh4s8ttsbu7hvf/Screenshot.png" target="_blank">https://www.dropbox.com/s/yvh4s8ttsbu7hvf/Screenshot.png</a><br>
><br>
> Best regards,<br>
> Quan<br>
><br>
><br>
><br>
><br>
><br>
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<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
--<br>
Jeff Hammond<br>
<a href="mailto:jeff.science@gmail.com">jeff.science@gmail.com</a><br>
</font></span></blockquote></div><br></div>