Thanks Zeila Zanolli On Fri, Jul 1, 2016 at 1:34 PM, Zeila Zanolli <zeilazano...@gmail.com> wrote:
> I don't know how intel2011 will work with the latest siesta version [I > am not trying all the compilers just for fun :) ]. You can try and see > what happens. > I can tell that for my case of study on JURECA the gfortran worked > well, so this could be a wise alternative to ifort. > > best > Z > > > > On Fri, Jul 1, 2016 at 9:54 AM, Anju Saroha <anju....@gmail.com> wrote: > > Thanks a lot Zeila Zanolli. We don't have Intel 2015. What about Intel > 2011, > > is this version of Intel campatible with siesta? > > > > > > On Fri, Jul 1, 2016 at 3:27 AM, Zeila Zanolli <zeilazano...@gmail.com> > > wrote: > >> > >> I mean: on JURECA > >> > >> > http://www.fz-juelich.de/ias/jsc/EN/Expertise/Supercomputers/JURECA/JURECA_node.html > >> siesta compiles but does not run with intel2016 > >> siesta compiles and runs well with intel2015 and runs even better with > >> gfortran. (personal experience) > >> > >> cheers > >> z > >> > >> > >> On Thu, Jun 30, 2016 at 11:54 PM, Zeila Zanolli <zeilazano...@gmail.com > > > >> wrote: > >> > Yes. There are issues with the intel 2016 compiler. > >> > Try to recompile with intel 2015 or gfortran. > >> > > >> > Cheers, > >> > Zeila > >> > --------------------------------------------------------------- > >> > Dr. Zeila Zanolli > >> > > >> > RWTH Aachen, Institute for Theoretical Solid State Physics > >> > ETSF Research Team Leader (http://www.etsf.eu/) > >> > > >> > Mobile: +32 487 556699 > >> > Office (RWTH): +49 241 80 27030 > >> > Office (ULg): +32 (0)4 366 3636 > >> > e-mail: zeilazano...@gmail.com > >> > web: http://zeilazanolli.wordpress.com/home > >> > ResearcherID: http://www.researcherid.com/rid/F-9568-2010 > >> > > >> > Announcements: > >> > 21st ETSF Workshop on Electronic Excitations: > >> > Dynamics and spectroscopy of correlated systems > >> > 19 - 23 September 2016, Lund, Sweden > >> > website: https://workshop.etsf.eu/ > >> > > >> > NanoteC16 > >> > Carbon Nanoscience and Nanotechnology > >> > 31 August - 03 September 2016, Trinity College Dublin, Dublin, Ireland > >> > website: http://nanotec-conference.net/ > >> > ---------------------------------------------------------------- > >> > > >> > > >> > On Thu, Jun 30, 2016 at 11:46 PM, Anju Saroha <anju....@gmail.com> > >> > wrote: > >> >> Hi, > >> >> > >> >> I have installed the parallel version using intel 2016 and intelmpi > >> >> libraries. When I am giving a test run for ZnO, it is giving an > error. > >> >> Both > >> >> error file and arch.make are attached herewith. Please find the > files. > >> >> I > >> >> don't understand why this error has come. > >> >> > >> >> Has anyone faced the same error before? Please help me in resolving > the > >> >> issue. > >> >> Looking forward for an help. > >> >> > >> >> Thanks and regards > >> >> Anju Saroha > >> >> > >> >> On Tue, Jun 28, 2016 at 3:34 PM, Nick Papior <nickpap...@gmail.com> > >> >> wrote: > >> >>> > >> >>> Please follow these instructions so that we may be able to help you: > >> >>> > >> >>> https://answers.launchpad.net/siesta/+faq/2779 > >> >>> > >> >>> 2016-06-28 11:45 GMT+02:00 Anju Saroha <anju....@gmail.com>: > >> >>>> > >> >>>> Dear Nick, > >> >>>> > >> >>>> Same error is coming with the new version also. What can be a > >> >>>> possible > >> >>>> way out? > >> >>>> > >> >>>> > >> >>>> > >> >>>> On Tue, Jun 28, 2016 at 2:35 PM, Anju Saroha <anju....@gmail.com> > >> >>>> wrote: > >> >>>>> > >> >>>>> Thanks a lot Nick. > >> >>>>> > >> >>>>> > >> >>>>> On Tue, Jun 28, 2016 at 2:28 PM, Nick Papior < > nickpap...@gmail.com> > >> >>>>> wrote: > >> >>>>>> > >> >>>>>> No, currently LDA+U is only in the trunk series. > >> >>>>>> > >> >>>>>> 2016-06-28 10:49 GMT+02:00 Anju Saroha <anju....@gmail.com>: > >> >>>>>>> > >> >>>>>>> Dear Nick, > >> >>>>>>> > >> >>>>>>> That's true. Still may I know whether U is there in any series? > >> >>>>>>> > >> >>>>>>> > >> >>>>>>> Thanks > >> >>>>>>> > >> >>>>>>> On Tue, Jun 28, 2016 at 2:13 PM, Nick Papior > >> >>>>>>> <nickpap...@gmail.com> > >> >>>>>>> wrote: > >> >>>>>>>> > >> >>>>>>>> Please, remark that the trunk version is a development version > >> >>>>>>>> and it > >> >>>>>>>> should be treated as such. :) > >> >>>>>>>> > >> >>>>>>>> 2016-06-28 10:33 GMT+02:00 Anju Saroha <anju....@gmail.com>: > >> >>>>>>>>> > >> >>>>>>>>> Dear Nick, > >> >>>>>>>>> > >> >>>>>>>>> I have understood it. Now only I have checked. Thanks a lot. > >> >>>>>>>>> > >> >>>>>>>>> > >> >>>>>>>>> > >> >>>>>>>>> On Tue, Jun 28, 2016 at 1:59 PM, Nick Papior > >> >>>>>>>>> <nickpap...@gmail.com> > >> >>>>>>>>> wrote: > >> >>>>>>>>>> > >> >>>>>>>>>> Please follow this site for the trunk version > >> >>>>>>>>>> https://launchpad.net/siesta > >> >>>>>>>>>> Currently, 526 is the latest version. > >> >>>>>>>>>> > >> >>>>>>>>>> 2016-06-28 10:24 GMT+02:00 Anju Saroha <anju....@gmail.com>: > >> >>>>>>>>>>> > >> >>>>>>>>>>> Dear Nick, > >> >>>>>>>>>>> > >> >>>>>>>>>>> In my knowledge, siesta-trunk-515 is the latest version. Is > >> >>>>>>>>>>> there > >> >>>>>>>>>>> any version latest than this? > >> >>>>>>>>>>> > >> >>>>>>>>>>> Thanks and regards > >> >>>>>>>>>>> > >> >>>>>>>>>>> On Tue, Jun 28, 2016 at 12:26 PM, Nick Papior > >> >>>>>>>>>>> <nickpap...@gmail.com> wrote: > >> >>>>>>>>>>>> > >> >>>>>>>>>>>> Could you please try the latest trunk version, there have > >> >>>>>>>>>>>> been > >> >>>>>>>>>>>> certain fixes for the LDA+U implementation. > >> >>>>>>>>>>>> > >> >>>>>>>>>>>> If siesta still exhibits an error, please follow the steps > >> >>>>>>>>>>>> explained here: > >> >>>>>>>>>>>> https://answers.launchpad.net/siesta/+faq/2779 > >> >>>>>>>>>>>> > >> >>>>>>>>>>>> > >> >>>>>>>>>>>> 2016-06-27 21:18 GMT+02:00 Anju Saroha <anju....@gmail.com > >: > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> Dear siesta users, > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> I have installed siesta-trunk-515 using intel-check make > >> >>>>>>>>>>>>> file in > >> >>>>>>>>>>>>> Src/Sys. It is running without any error when I am not > using > >> >>>>>>>>>>>>> U (Hubbard > >> >>>>>>>>>>>>> parameter) but the moment I am giving the U parameter, > it's > >> >>>>>>>>>>>>> aborting with an > >> >>>>>>>>>>>>> error shown below. > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> Can someone please help me in resolving the issue? I have > >> >>>>>>>>>>>>> tried > >> >>>>>>>>>>>>> all possible ways I knew but I am not having any further > >> >>>>>>>>>>>>> clue. > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> POLgen: Perturbative polarization orbital with L= 1 > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> POLgen: Polarization orbital for state 4s > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> izeta = 1 > >> >>>>>>>>>>>>> rc = 4.912997 > >> >>>>>>>>>>>>> energy = 0.139983 > >> >>>>>>>>>>>>> kinetic = 0.923750 > >> >>>>>>>>>>>>> potential(screened) = -0.783767 > >> >>>>>>>>>>>>> potential(ionic) = -6.360530 > >> >>>>>>>>>>>>> atom: Total number of Sankey-type orbitals: 15 > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> atm_pop: Valence configuration (for local Pseudopot. > >> >>>>>>>>>>>>> screening): > >> >>>>>>>>>>>>> 4s( 2.00) > >> >>>>>>>>>>>>> 4p( 0.00) > >> >>>>>>>>>>>>> 3d( 6.00) > >> >>>>>>>>>>>>> Vna: chval, zval: 8.00000 8.00000 > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> Vna: Cut-off radius for the neutral-atom potential: > >> >>>>>>>>>>>>> 4.912997 > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> atom: > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> > _________________________________________________________________________ > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> ldau_proj_gen: PAO cut-off radius determined from an > >> >>>>>>>>>>>>> ldau_proj_gen: energy shift = 0.050000 Ry > >> >>>>>>>>>>>>> ldau_proj_gen: rco = 3.060618 Bohr > >> >>>>>>>>>>>>> forrtl: error (65): floating invalid > >> >>>>>>>>>>>>> Image PC > Routine > >> >>>>>>>>>>>>> Line Source > >> >>>>>>>>>>>>> siesta 00000000006C2897 Unknown > >> >>>>>>>>>>>>> Unknown Unknown > >> >>>>>>>>>>>>> siesta 00000000004CC843 Unknown > >> >>>>>>>>>>>>> Unknown Unknown > >> >>>>>>>>>>>>> siesta 00000000005B4514 Unknown > >> >>>>>>>>>>>>> Unknown Unknown > >> >>>>>>>>>>>>> siesta 0000000000DEFF27 Unknown > >> >>>>>>>>>>>>> Unknown Unknown > >> >>>>>>>>>>>>> siesta 000000000040411C Unknown > >> >>>>>>>>>>>>> Unknown Unknown > >> >>>>>>>>>>>>> libc.so.6 00007F0CDA0B7C36 Unknown > >> >>>>>>>>>>>>> Unknown Unknown > >> >>>>>>>>>>>>> siesta 0000000000404019 Unknown > >> >>>>>>>>>>>>> Unknown Unknown > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> Here I am attaching the arch.make file. > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> I am looking forward for a help. Thanks in advance. > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> Regards > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> -- > >> >>>>>>>>>>>>> Anju Saroha > >> >>>>>>>>>>>>> Research Scholar > >> >>>>>>>>>>>>> Department of Physics > >> >>>>>>>>>>>>> IIT Madras > >> >>>>>>>>>>>>> Chennai-600036 > >> >>>>>>>>>>>>> India. > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>>> > >> >>>>>>>>>>>> > >> >>>>>>>>>>>> > >> >>>>>>>>>>>> > >> >>>>>>>>>>>> -- > >> >>>>>>>>>>>> Kind regards Nick > >> >>>>>>>>>>> > >> >>>>>>>>>>> > >> >>>>>>>>>>> > >> >>>>>>>>>>> > >> >>>>>>>>>>> -- > >> >>>>>>>>>>> Anju Saroha > >> >>>>>>>>>>> Research Scholar > >> >>>>>>>>>>> Prof. M. S. Ramachandra Rao and > >> >>>>>>>>>>> Dr. B. Ranjit Kumar Nanda's group > >> >>>>>>>>>>> Department of Physics > >> >>>>>>>>>>> IIT Madras > >> >>>>>>>>>>> Chennai-600036 > >> >>>>>>>>>>> > >> >>>>>>>>>>> > >> >>>>>>>>>> > >> >>>>>>>>>> > >> >>>>>>>>>> > >> >>>>>>>>>> -- > >> >>>>>>>>>> Kind regards Nick > >> >>>>>>>>> > >> >>>>>>>>> > >> >>>>>>>>> > >> >>>>>>>>> > >> >>>>>>>>> -- > >> >>>>>>>>> Anju Saroha > >> >>>>>>>>> Research Scholar > >> >>>>>>>>> Prof. M. S. Ramachandra Rao and > >> >>>>>>>>> Dr. B. Ranjit Kumar Nanda's group > >> >>>>>>>>> Department of Physics > >> >>>>>>>>> IIT Madras > >> >>>>>>>>> Chennai-600036 > >> >>>>>>>>> > >> >>>>>>>>> > >> >>>>>>>> > >> >>>>>>>> > >> >>>>>>>> > >> >>>>>>>> -- > >> >>>>>>>> Kind regards Nick > >> >>>>>>> > >> >>>>>>> > >> >>>>>>> > >> >>>>>>> > >> >>>>>>> -- > >> >>>>>>> Anju Saroha > >> >>>>>>> Research Scholar > >> >>>>>>> Prof. M. S. Ramachandra Rao and > >> >>>>>>> Dr. B. Ranjit Kumar Nanda's group > >> >>>>>>> Department of Physics > >> >>>>>>> IIT Madras > >> >>>>>>> Chennai-600036 > >> >>>>>>> > >> >>>>>>> > >> >>>>>> > >> >>>>>> > >> >>>>>> > >> >>>>>> -- > >> >>>>>> Kind regards Nick > >> >>>>> > >> >>>>> > >> >>>>> > >> >>>>> > >> >>>>> -- > >> >>>>> Anju Saroha > >> >>>>> Research Scholar > >> >>>>> Prof. M. S. Ramachandra Rao and > >> >>>>> Dr. B. Ranjit Kumar Nanda's group > >> >>>>> Department of Physics > >> >>>>> IIT Madras > >> >>>>> Chennai-600036 > >> >>>>> > >> >>>>> > >> >>>> > >> >>>> > >> >>>> > >> >>>> -- > >> >>>> Anju Saroha > >> >>>> Research Scholar > >> >>>> Prof. M. S. Ramachandra Rao and > >> >>>> Dr. B. Ranjit Kumar Nanda's group > >> >>>> Department of Physics > >> >>>> IIT Madras > >> >>>> Chennai-600036 > >> >>>> > >> >>>> > >> >>> > >> >>> > >> >>> > >> >>> -- > >> >>> Kind regards Nick > >> >> > >> >> > >> >> > >> >> > >> >> -- > >> >> Anju Saroha > >> >> Research Scholar > >> >> Prof. M. S. Ramachandra Rao and > >> >> Dr. B. Ranjit Kumar Nanda's group > >> >> Department of Physics > >> >> IIT Madras > >> >> Chennai-600036 > >> >> > >> >> > > > > > > > > > > -- > > Anju Saroha > > Research Scholar > > Prof. M. S. Ramachandra Rao and > > Dr. B. Ranjit Kumar Nanda's group > > Department of Physics > > IIT Madras > > Chennai-600036 > > > > > -- Anju Saroha Research Scholar Prof. M. S. Ramachandra Rao and Dr. B. Ranjit Kumar Nanda's group Department of Physics IIT Madras Chennai-600036
