Subject: CCL: Re: RESTARTing a CCSD(T) job....

From: Robert Swofford <swofford[at]wfu.edu>
Date: Thu, 24 Jul 2003 14:06:46 -0400

Thanks to several who suggested adding SCF=RESTART to the route. 
Unfortunately, G98 does not just pick up a CCDS(T) single-point energy 
where it left off. The final lines of the logfile are:

  (Enter /opt/gaussian98-a.11.4/g98/l401.exe)
  SCF N**3 symmetry information disabled.
  Initial guess natural orbitals from previous density.
  Error retrieving densities from rwf 20603 LenDen=     22052 but 
Length=     11027.
  Error termination via Lnk1e in /opt/gaussian98-a.11.4/g98/l401.exe.
  Job cpu time:  0 days  0 hours  0 minutes  6.6 seconds.
  File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    7 Scr=   1

So just having the .chk file is not enough. The impression is that a 
restart of such a single-point energy calc *might* work if all the rwf 
files were still available (all 11Gb of them!), but alas, the job script 
politely cleans up after itself and deletes those.

The only solution I could come up with was just to run the job again, 
using the .chk from the stopped job. The new job then had to run through 
all 25-30 iterations of CCSD(T) calc again. Oh, well.

Bob
-- 
Robert L. Swofford
Professor of Chemistry
Wake Forest University
Winston-Salem, NC 27109-7486
swofford[at]wfu.edu
http://www.wfu.edu/~swofford/
(336)-758-4490 Telephone
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