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 f= ile) using the formcheck utility.

e.g.

$ formchk exa=
mple.chk example.fchk

http://www.gaussian.com/g_tech/g_ur/u_f=
ormchk.htm

Kind regards,

Amy

<= /span>

From: Roger Robinson r.robinson*= o*imperial.ac.uk <owner-chemistry^_^ccl.net>
To: "Austin, Amy J " <amy_jean_austin^_^yahoo.c= om>
Sent: Monday, = October 22, 2012 11:08 AM
Subject= : CCL: Restart CCSD jobs

=0A
Sent to C= CL 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=3D &nb= sp; 600
NAB=3D 300 NAA=3D 0 NBB=3D = 0 NumPrc=3D 16.
DE(Corr)=3D -1.5338361 E(CORR)=3D&n= bsp; -349.45990574 Delta=3D-1.89D-08
NORM(A)=3D 0.124591= 43D+01
Largest amplitude=3D 3.48D-02

The scratch files have also stopped growing.

Is there still alot of input and output to the scr= atch 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 ?&nbs= p; I should I move then to new local file systems ?

As a test I rest= arted one job with the restart file on the network file system. The job see= ms 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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