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 >> >>
