Si en el fdf pones writexml (o un label equivalente, no me acuerdo) funcionara Edu
> Jose: > > Es algo que está ya en la lista de bug-fixes. Hasta que salga la > 2.0.1 puedes arreglarlo a mano siguiendo las instrucciones que siguen. > > Saludos, > > Alberto > > > Inicio del mensaje reenviado: > > > De: Alberto Garcia <[EMAIL PROTECTED]> > > Fecha: 13 de octubre de 2006 15:25:29 GMT+02:00 > > Para: SIESTA-L@listserv.uam.es > > Asunto: Re: [SIESTA-L] about siesta-as-a-subroutine problem > > Responder a: "Siesta, Self-Consistent DFT LCAO program, > > http://www.uam.es/siesta"; <[EMAIL PROTECTED]> > > > > Jian: > > > > The routines for CML output are not initialized correctly when > > "TypeOfRun Forces" is used. By fixing this I was able to run a "siesta > > as subroutine" calculation successfully. Please add the lines marked > > with "+" to siesta.F in the context provided, > > recompile, and try again: > > > > --- orig/Src/siesta.F > > +++ mod/Src/siesta.F > > @@ -789,6 +789,10 @@ > > endif > > case (7) > > call phonon_set_coords(istep,xa,ucell) > > + case (8) > > + write(6,'(28(" "),a,i6)') 'Begin Server step = ',istep > > + if (cml_p) call cmlStartStep(mainXML, type='FS', > > index=istep) > > + > > end select > > write(6,'(2a)') ' ', > > . '==============================' > > > > > > Best regards, > > > > Alberto > > > > On 10/13/06, Jian ZHOU <[EMAIL PROTECTED]> wrote: > >> Dear all, > >> > >> I am recently writing a small program to test the > >> siesta-as-a-subroutine function, but have encountered some strange > >> problems. > >> > >> It seems that the siesta has receive the coordinate, and even run for > >> some minutes, however, it can not return the force data. In fact, the > >> program hang after in the "fsiesta.f90": > >> ! Read forces from pipe > >> iu = p(ip)%iuf > >> read(iu,*) message > >> > >> It does not give error or exit, it just hang. The siesta has exit > >> without finishing the job, since the siesta outputing is not > >> complete. > >> > >> When I go through the "siesta.F" and "iopipes.F90", I find that the > >> "forcesToPipe" subroutine has been called, but I do not know why the > >> fsiesta.f90 can not read these forces from the forces pipe. > >> > >> It is surprising that if I add a "stop" just after the "call > >> forcesToPipe( na_u, Etot, cfa, cstress )" in siesta.F, it return the > >> forces successfully. Therefore, it seems that there are something > >> wrong after the siesta write the forces to the pipe?? > >> > >> I also run the "FmixMD" program in the Util, the same thing happens. > >> > >> Does anyone experience this problem. > >> > >> BTW, I am using the redhat base 64bit linux and compile the siesta > >> with pgf90. > >> > >> This is how I call the siesta: > >> > >> call siesta_units( 'Ang', 'eV' ) > >> call siesta_launch( label , 1 ) > >> print*, ' siesta launched ' > >> call siesta_forces( label, na, xa, cell, energy, fa, stress) > >> print*, ' siesta_fores end' > >> call siesta_quit( label ) > >> print*, ' siesta quit' > >> > >> Of course, all these array has been initialized. > >> > >> Thank you! > >> > >> Best wishes, > >> > >> jian > >> > > > > > -------------------------------------------------------------------------- Mensaje enviado mediante una herramienta Webmail integrada en *El Rincon*: ------------->>>>>>>> https://rincon.uam.es <<<<<<<<--------------
