Carnal will not make a Gibbs restart file from gibcrd,
that file is just coordinates and the restart file
needs coordinates,velocities,box parameters,gibbs history
information. When you rerun the calculation you should
set it up to write restart files at the end of each "run"
(lambda step). That way if your run gets killed for any
reason you can (hopefully) restart it at the last full
lambda increment.
jim
On Mon, 2 Jul 2001, Olga Carvalho wrote:
> Dear all,
>
> I am currently using GIBBS to determine free energy. However, my job
> stopped after 1024ps (lambda=0.15, ipol=1) and I don't know why because
> I did not receive any error message. I have never had this problem.
> So, I'm trying to convert gibcrd in an restrt file. I used CARNAL to do
> it but when I try to run GIBBS I receive the error message:
>
>
> forrtl: severe (24): end-of-file during read, unit 9, file
> /scra22/users/olga/amber6/etilmaltol/etil101/gibbs/carnal_restrt
>
>
> Could anyone, please, tell me what did I do wrong?
>
> My CARNAL input file is
>
> #gibcrd -> restrt
> FILES_IN
> PARM p1 pert_etil10_opt.top;
> STREAM s1 etil10_opt.gibcrd;
> FILES_OUT
> COORD c1 carnal_restrt RST;
> DECLARE
>
> OUTPUT
> COORD c1 s1 ;
> END
>
>
>
>
>
> Thanks,
>
> Olga Carvalho
>
> ************************************************************************
> Olga Manuela Oliveira Nunes de Carvalho e-mail: oocarval_at_fc.up.pt
> Departamento de Quimica
> Faculdade de Ciencias, Universidade do Porto
> Rua do Campo Alegre, 687
> 4169-007 PORTO
>
> ************************************************************************
>
----------------------------------------------------------------------------
James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email) caldwell_at_heimdal.ucsf.edu
513 Parnassus Avenue
University of California
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Received on Mon Jul 02 2001 - 10:02:22 PDT
