I vaguely remember that some MD calculations were not stopping as expected. I think this was fixed in more recent versions of QE.
Paolo On Sat, Jun 11, 2016 at 8:52 PM, Hooman Yaghoobnejad Asl <[email protected]> wrote: > Greetings, > > I've started an AIMD calculation (e.g. using pw.x and not cp.x) and set the > total number of steps to 2000 in the $control Namelist. However the > calculation wont stop after reaching the nstep limit. Can anyone please > provide a reason for that? any help is greatly appreciated. a copy of the > input and the summary of steps are attached. I'm using PWSCF v.5.2.0. > > P.S. I had to restart the run three times to continue from the interrupted > previous runs. > -- > Hooman Yaghoobnejad > Ph.D. Department of Chemistry > Missouri University of Science and Technology > Rolla, MO 65401 > USA > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
