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 <[email protected]> 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 <[email protected]> > 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 <[email protected]> >> 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: [email protected] >> > 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 <[email protected]> >> > 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 <[email protected]> >> >> 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 <[email protected]>: >> >>>> >> >>>> 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 <[email protected]> >> >>>> wrote: >> >>>>> >> >>>>> Thanks a lot Nick. >> >>>>> >> >>>>> >> >>>>> On Tue, Jun 28, 2016 at 2:28 PM, Nick Papior <[email protected]> >> >>>>> wrote: >> >>>>>> >> >>>>>> No, currently LDA+U is only in the trunk series. >> >>>>>> >> >>>>>> 2016-06-28 10:49 GMT+02:00 Anju Saroha <[email protected]>: >> >>>>>>> >> >>>>>>> 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 >> >>>>>>> <[email protected]> >> >>>>>>> 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 <[email protected]>: >> >>>>>>>>> >> >>>>>>>>> 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 >> >>>>>>>>> <[email protected]> >> >>>>>>>>> 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 <[email protected]>: >> >>>>>>>>>>> >> >>>>>>>>>>> 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 >> >>>>>>>>>>> <[email protected]> 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 <[email protected]>: >> >>>>>>>>>>>>> >> >>>>>>>>>>>>> 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 > >
