From owner-chemistry@ccl.net Mon Oct 22 11:47:01 2012
From: "Roger Robinson r.robinson*o*imperial.ac.uk" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL: Restart CCSD jobs
Message-Id: <-47784-121022111052-17690-5c75bLucz3YvDPJO1fT9qA_+_server.ccl.net>
X-Original-From: Roger Robinson <r.robinson#imperial.ac.uk>
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Date: Mon, 22 Oct 2012 16:08:44 +0100
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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