[molpro-user] Fwd: CCSD(T) running time

Jeff Hammond jeff.science at gmail.com
Mon Jan 20 17:08:19 GMT 2014

The report of zero CPU utilization suggests you are not making
progress on the computation.  You could be slamming on swap space or
thrashing disk.  Or perhaps something has failed and the job is hung.

The negative number is probably just an overflow because you're
running for an unreasonably long time.  You should determine if your
job is making progress using the MolPro log file(s) rather than top or

As a side note, I ran ROHF-CCSD(T) with 39 electrons in 711 AOs in 72
minutes last week (using a completely different setup altogether).
You are far too patient and should look into getting a bigger


On Mon, Jan 20, 2014 at 9:55 AM, Quan Phung <manhquank9 at gmail.com> wrote:
> Dear Molpro users,
> Currently, I'm doing very large R-CCSD(T) calculations (with about 600 basis
> functions).
> Based on my experience from other similar systems, I know that the
> calculation will
> take place at least 30 days. After running about 20 days, I noticed that the
> system reported
> the running time as a negative number -5965423h-14:-8, and it is just
> hanging there (using htop or top). The processors are still running but I'm
> not sure if the calculations continue or not.
> Or is this a bug of molpro?
> I need an advice: should I kill the job or let it there?
> This is the screenshot of htop.
> https://www.dropbox.com/s/yvh4s8ttsbu7hvf/Screenshot.png
> Best regards,
> Quan
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Jeff Hammond
jeff.science at gmail.com

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