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
