Replace "nelec=760" with "tot_charge = 2" P.
On Thu, Nov 12, 2015 at 9:03 PM, mohammed shambakey <[email protected]> wrote: > para-speedup.sh > > On Thu, Nov 12, 2015 at 9:17 PM, Paolo Giannozzi <[email protected]> > wrote: > >> Which file exactly are you refering to? >> >> Paolo >> >> On Thu, Nov 12, 2015 at 6:52 PM, mohammed shambakey <[email protected] >> > wrote: >> >>> Thank you Paolo, but the file still contains "nelec" variable. >>> >>> Is it safe to remove it? or something else needs to be changed? >>> >>> Regards >>> >>> On Thu, Nov 12, 2015 at 10:53 AM, Paolo Giannozzi <[email protected] >>> > wrote: >>> >>>> >>>> >>>> On Tue, Nov 10, 2015 at 3:41 PM, mohammed shambakey < >>>> [email protected]> wrote: >>>> >>>>> >>>>> 1- I'm trying to run the pwscf-small-benchmark, but it gives me an >>>>> error about namelist. So, I tried to open the generated "large-test.in" >>>>> file in PWgui, but it gives me the following syntax error: >>>>> >>>>> namelist's variable "nelec" not allowed. Skipping the rest of the file >>>>> >>>> >>>> The updated version of the "small" benchmarks is here: >>>> >>>> http://qe-forge.org/gf/download/frsrelease/43/76/pwscf-small-benchmark.tar.gz >>>> it runs with recent versions of QE, does not contain obsolete variable >>>> "nelec" >>>> >>>> Paolo >>>> -- >>>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, >>>> 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 >>>> >>> >>> >>> >>> -- >>> Mohammed >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, >> 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 >> > > > > -- > Mohammed > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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