"configure --enable-openmp". Maybe it is not very visibile, but it is documented, and listed among options if you type "configure --help"
Paolo On Thu, Jan 28, 2016 at 1:25 PM, Reinaldo Pis Diez < [email protected]> wrote: > Dear Nick, > > How did you build the OpenMP version of QE? I was unable to find any > reference to such a flavor for QE nor to the omp header in source > files. > > Regards, > > Reinaldo > > Reinaldo Pis Diez > PhD in Chemistry > Principal Researcher - CONICET (Argentina) > Associated Professor - UNLP (Argentina) > > On 01/27/2016 03:33 PM, Nick Wilson wrote: > > > >> On 26 Jan 2016, at 20:02, Paolo Giannozzi <[email protected] > >> <mailto:[email protected]>> wrote: > >> > >> > >> One should obtain the same numbers - within the errors due to > >> roundoff, though - in serial, OpenMP, MPI execution, and on > >> different machines, and with different compilers and > >> mathematical libraries. > >> > >> > >> ... actually, only at exact convergence, at least when using > >> default wavefunction initialization: small differences come from > >> different randomization of atomic wavefunctions. These however > >> disappear as convergence is made tighter (but sometimes they don’t > > > > > > Thanks Paolo & Stefano, that’s very useful information. > > > > The convergence threshold was at 1.0e-9 and when I tightened it to > > 1.0e-12 it improved the agreement significantly. > > > > Best regards, > > Nick > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ > 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
