Hi all. Just to close this topic. I found the apparent bottleneck. I had a too large value for charge density mixing (mixing_beta). I reduced from 0.5 to 0,05 and now it seems to work, slowly but properly.
Thanks again! FF On Mon, Mar 4, 2019 at 10:52 AM IORI, Federico <[email protected]> wrote: > >> >> >> > Sorry..shame on me! > > Here it is > > Intel(R) MPI Library for Linux* OS, Version 2018 Update 3 Build 20180411 > (id: 18329) > > >> that should print out the name and the version of the MPI library you are >> using. >> >> Pietro >> >> >> On 04/03/19 10:12, IORI, Federico wrote: >> >> >> >> On Mon, Mar 4, 2019 at 9:30 AM Pietro Davide Delugas <[email protected]> >> wrote: >> >>> Hi Federico >>> >>> have you been working with 6.3 stable version or with the develop >>> version(s) ? >>> >> >> 6.3 stable version always >> >> >>> does the error occur with this system or also with other systems ? >>> >> >> For the moment it occurs with the same system CuFeO2 but in different >> geometry : periodic supercell ans slabs >> >> For the "simple" bulk system I do not get any error. The problems starts >> when I increase the size of my system. But this error does not come from >> memory problem, does it ? >> >> >>> what MPI library are you using ? >>> >> >> INTEL MPIRUN that comes along with the MKL and INTEL compiler release >> 2018$ >> >> >>> have you tried to compile using the ELPA library ? >>> >> >> Nope. >> >>> >>> sorry for replying with more questions and no answer >>> >> >> Don't worry. I really appreciate the effort. >> >> Other doubt: could I come from the PS Libray pseudo ? >> At the beginning I was using the PS libs pseudo compiled by me. Then I >> switch to the same ones but uploaded on the QE website. >> >> >> Pietro >>> >> >> >> Thanks again! >> >>> >>> >>> >>> On 03/01/2019 04:58 PM, IORI, Federico wrote: >>> >>> Hi everybody. >>> I am working with QE 6.3 and from today also testing QE 6.4 on a CuFeO2 >>> supercell (4x4x1, large system) >>> Recently (since some weeks) I found randomly but very often this error >>> poping up after the 1st - 2nd scf iterations after the initialization of >>> the wfc. >>> >>> forrtl: severe (71): integer divide by zero >>> Image PC Routine Line >>> Source >>> pw.x 0000000000CFE59E Unknown Unknown >>> Unknown >>> libpthread-2.22.s 00007FFFEFCA5C10 Unknown Unknown >>> Unknown >>> libmkl_scalapack_ 00007FFFF790512D pzhbrdb_ Unknown >>> Unknown >>> libmkl_scalapack_ 00007FFFF781765C pzherdb_ Unknown >>> Unknown >>> libmkl_scalapack_ 00007FFFF77842B9 mkl_pzheevd0_ Unknown >>> Unknown >>> libmkl_scalapack_ 00007FFFF7782984 mkl_pzheevdm_ Unknown >>> Unknown >>> libmkl_scalapack_ 00007FFFF778191C pzheevd_ Unknown >>> Unknown >>> pw.x 0000000000B8E667 zhpev_module_mp_p 1566 >>> zhpev_drv.f90 >>> pw.x 0000000000B59CD3 pcdiaghg_ 339 >>> cdiaghg.f90 >>> pw.x 0000000000A8B37A pcegterg_ 957 >>> cegterg.f90 >>> pw.x 0000000000659331 diag_bands_ 497 >>> c_bands.f90 >>> pw.x 00000000006569FB c_bands_ 101 >>> c_bands.f90 >>> pw.x 000000000040CAF1 electrons_scf_ 566 >>> electrons.f90 >>> pw.x 0000000000409C04 electrons_ 152 >>> electrons.f90 >>> pw.x 00000000005765BA run_pwscf_ 133 >>> run_pwscf.f90 >>> pw.x 00000000004077B5 MAIN__ 98 >>> pwscf.f90 >>> pw.x 000000000040761E Unknown Unknown >>> Unknown >>> libc-2.22.so 00007FFFEF613725 __libc_start_main Unknown >>> Unknown >>> pw.x 0000000000407529 Unknown Unknown >>> Unknown >>> >>> Both QE versions are compiled with INTEL 2018 on a Xeon Gold 6128 based >>> cluster linking MKL libraries >>> The error is reproduced on all the different nodes of the cluster. >>> >>> I check that the zhpev_drv.f90 routine, where the error seems to come >>> from, is in the LAXlib part, but I don't have still any idea about >>> the why and the how. >>> I am not convinced it is related to memory problem. >>> >>> Is there anyone who can give me some hints? >>> >>> In attachment the pw.in and pw.out for sake of completeness. >>> >>> Thanks so much. >>> Federico >>> >>> -- >>> Federico IORI >>> >>> Computational material scientist >>> >>> Paris-Saclay Research Center >>> >>> 1 chemin de la Porte des Loges >>> <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=%214m5%213m4%211s0x47e67e61a4fbbdc7:0xca3bea9e80059880%218m2%213d48.7630415%214d2.1333045> >>> Les >>> Loges en Josas – 78354 Jouy en Josas cedex Mail: >>> [email protected] >>> >>> Phone: +33 7 621 605 15 >>> >>> >>> >>> >>> _______________________________________________ >>> users mailing >>> [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> >>> _______________________________________________ >>> users mailing list >>> [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> -- >> Federico IORI >> >> Computational material scientist >> >> Paris-Saclay Research Center >> >> 1 chemin de la Porte des Loges >> <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045> >> Les >> Loges en Josas – 78354 Jouy en Josas cedex Mail: >> [email protected] >> >> Phone: +33 7 621 605 15 >> >> >> >> _______________________________________________ >> users mailing >> [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Federico IORI > > Computational material scientist > > Paris-Saclay Research Center > > 1 chemin de la Porte des Loges > <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045> > Les Loges en Josas – 78354 Jouy en Josas cedex > Mail: [email protected] > > Phone: +33 7 621 605 15 > > > -- Federico IORI Computational material scientist Paris-Saclay Research Center 1 chemin de la Porte des Loges <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045> Les Loges en Josas – 78354 Jouy en Josas cedex Mail: [email protected] Phone: +33 7 621 605 15
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