Hi Gary, You have to specify UseSaveData false for this file to be created.
Regards, Andrey. В Wed, 10 Nov 2010 13:02:08 +0100 Gary Klindt <[email protected]> пишет: > Dear all, > > when I start a MD simulation, with MD.TypeOfRun Nose or > ParrinelloRahman, the SIESTA aborts after one self consistent field > loop with the error message: > Fortran runtime error: File 'someLabel.PR_RESTART' does not exist. (in > the case of parrinellorahman). > Shouldn't be there such a file because of MD.TypeOfRun > parrinellorahman? What can I do about that? > > Thanks in advance > Gary Klindt > -- Researcher, General and theoretical physics dept., South Ural State University 454080, Pr. Lenina, 76, Chelyabinsk, Russia Tel: +7 351 265-47-13 [email protected]
