Subject: GAMESS - Parallel

From: antonio luiz oliveira de noronha <[email-masked]>
Date: Thu, 25 Apr 2002 11:04:06 -0300 (BSC)

CCL friends

I have a non usual problem, and need some advice on it.

I running a parallel compilation of GAMESS in a SP2 machine. The
program itself works fine.
But there is  a really short wall clock limit. What I'm trying to do is,
start the calculation and let it go as far as possible. When the
calculation stops due to the wall clock, I copy the $VEC group and the
last geometry to a new ( or last ) .inp file and start again from there.

The problem is that GAMESS read the geometry and the $VEC ( is a UHF
calculation ) and optimize again the energy, but this takes
almost ALL the time I have on the run, what means that I will not
have any new geometry.
The INPUT.DOC file says that the restart options are not trustfull.

My question is, how can I restart my calculation, with the last geometry
and wavefunction I get, without having to optimize the wavefunction
again?

Please, any ideas and examples of restart files will be appreciated.

Thank you
 ______________________________________________________________________
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|Antonio Luiz Oliveira de Noronha   -   [email-masked]    |
|EEPEMM - Eletronic Spectra and Electromagnetic Properties of Molecules|
|Theoretical Physical Chemistry                                        |
|Chemistry Departament - DQ                                            |
|UFMG - Federal University of Minas Gerais - Brazil                    |
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