CCL:G: Restart CCSD jobs
- From: Amy Austin <amy_jean_austin*|*yahoo.com>
- Subject: CCL:G: Restart CCSD jobs
- Date: Mon, 22 Oct 2012 14:56:50 -0700 (PDT)
Hi Roger,
The checkpoint files needed for reoptimization are hardware specific. The best
thing to do is to convert to .chk (which is a binary file) to .fchk (asci file)
using the formcheck utility.
e.g.
$ formchk example.chk example.fchk
http://www.gaussian.com/g_tech/g_ur/u_formchk.htm
Kind regards,
Amy
________________________________
From: Roger Robinson r.robinson*o*imperial.ac.uk
<owner-chemistry^_^ccl.net>
To: "Austin, Amy J " <amy_jean_austin^_^yahoo.com>
Sent: Monday, October 22, 2012 11:08 AM
Subject: CCL: Restart CCSD jobs
Sent to CCL by: Roger Robinson [r.robinson : imperial.ac.uk]
Hi,
I need to restart some CCSD jobs as the machine they are on are being
decommissioned.
The jobs have produced some very large rwf ie between 100GB and 270GB.
I have copied the rwf files back from local sites to the network device.
I notice the RWF havent been rewritten to for several days.
They have all got to the part of the job after the convergence iterations ie all
say something like this.
Iteration Nr. 14
**********************
DD1Dir will call FoFDir 1 times, MxPair= 600
NAB= 300 NAA= 0 NBB= 0 NumPrc= 16.
DE(Corr)= -1.5338361 E(CORR)= -349.45990574
Delta=-1.89D-08
NORM(A)= 0.12459143D+01
Largest amplitude= 3.48D-02
The scratch files have also stopped growing.
Is there still alot of input and output to the scratch files anymore after this
point ?
Would it be possible to carry out the jobs with the scratch file on the network
drive at this point ? I should I move then to new local file systems ?
As a test I restarted one job with the restart file on the network file system.
The job seems to be running ok and more importantly is using 100% of the CPU
allocated which could suggest its not struggling for I/O throughtput ?
Thanks Roger
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<html><body><div style="color:#000; background-color:#fff;
font-family:times new roman, new york, times, serif;font-size:12pt">Hi
Roger,<br><br>The checkpoint files needed for reoptimization are
hardware specific. The best thing to do is to convert to .chk (which is a binary
file) to .fchk (asci file) using the formcheck utility.<br><br>e.g.
<br><pre>$ <b>formchk exa</b>mple<b>.chk
example.fchk<br><br></b>http://www.gaussian.com/g_tech/g_ur/u_formchk.htm<b><br></b></pre><br>Kind
regards,<br><br>Amy<br><div><span><br></span></div><div><span></span></div><div><br></div>
<div style="font-family: times new roman, new york, times, serif;
font-size: 12pt;"> <div style="font-family: times new roman, new
york, times, serif; font-size: 12pt;"> <div dir="ltr">
<font face="Arial" size="2"> <hr
size="1"> <b><span
style="font-weight:bold;">From:</span></b> Roger
Robinson r.robinson*o*imperial.ac.uk
<owner-chemistry^_^ccl.net><br> <b><span
style="font-weight:
bold;">To:</span></b> "Austin, Amy J "
<amy_jean_austin^_^yahoo.com> <br> <b><span
style="font-weight: bold;">Sent:</span></b> Monday,
October 22, 2012 11:08 AM<br> <b><span style="font-weight:
bold;">Subject:</span></b> CCL: Restart CCSD jobs<br>
</font> </div> <br>
<br>Sent to CCL by: Roger Robinson [r.robinson : <a
target="_blank" href="http://imperial.ac.uk/";>imperial.ac.uk</a>]<br>Hi,<br><br>I
need to restart some CCSD jobs as the machine they are on are being
decommissioned.<br><br>The jobs have produced some very large rwf ie
between 100GB and 270GB.<br><br>I have copied the rwf files back
from local sites to the network device.<br><br>I notice the RWF
havent been rewritten to for several days.<br><br>They have all got
to the part of the job after the convergence iterations ie all say something
like this.<br><br> Iteration Nr. 14<br>
**********************<br> DD1Dir will call FoFDir 1 times,
MxPair= 600<br> NAB= 300
NAA= 0 NBB= 0 NumPrc= 16.<br>
DE(Corr)= -1.5338361 E(CORR)=
-349.45990574 Delta=-1.89D-08<br> NORM(A)=
0.12459143D+01<br> Largest amplitude= 3.48D-02<br><br>The
scratch files have also
stopped growing.<br><br>Is there still alot of input and output to
the scratch files anymore after this point ?<br><br>Would it be
possible to carry out the jobs with the scratch file on the network drive at
this point ? I should I move then to new local file systems
?<br><br>As a test I restarted one job with the restart file on the
network file system. The job seems to be running ok and more importantly is
using 100% of the CPU allocated which could suggest its not struggling for I/O
throughtput ?<br><br>Thanks
Roger<br><br><br><br>-= This is automatically added to
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