From chemistry-request@server.ccl.net Thu Apr 25 10:04:26 2002 Received: from dedalus.lcc.ufmg.br ([150.164.65.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3PE4PA14427 for ; Thu, 25 Apr 2002 10:04:25 -0400 Received: from localhost (noronha@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with ESMTP id LAA65820 for ; Thu, 25 Apr 2002 11:04:07 -0300 Date: Thu, 25 Apr 2002 11:04:06 -0300 (BSC) From: antonio luiz oliveira de noronha X-X-Sender: noronha@dedalus To: chemistry@ccl.net Subject: GAMESS - Parallel Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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 ______________________________________________________________________ | | |Antonio Luiz Oliveira de Noronha - noronha@dedalus.lcc.ufmg.br | |EEPEMM - Eletronic Spectra and Electromagnetic Properties of Molecules| |Theoretical Physical Chemistry | |Chemistry Departament - DQ | |UFMG - Federal University of Minas Gerais - Brazil | |Av. Antonio Carlos, 6627 - Campus Pampulha | |CEP 31270-901 - Belo Horizonte - MG - Brazil | |VOICE +55 31 499 5757 - FAX +55 31 499 5700 | |______________________________________________________________________|