I see. Thank you very much Paolo for your comments.
Best regards, Mahmoud From: Paolo Giannozzi <[email protected]> To: Quantum ESPRESSO users Forum <[email protected]> Date: Mon, 20 Sep 2021 13:33:48 +0200 Subject: Re: [QE-users] Seg. Fault in the writing .save step cp.x works with DFT+U (or at least, it was working the last time I tried) but maybe there are problems under some circumstances with recent changes. Paolo On Mon, Sep 20, 2021 at 12:57 PM Mahmoud Payami Shabestari <[email protected]> wrote: Dear Paolo, Hi again. In non_dft+u calculation, I have no SEG. FAULT problem. Is cp.x inconsistent with dft+u? Mahmoud Dear Paolo, Hi. Thank you so much for your reply. 1- I am using the cp.c included in QE-6.7. Yes, I am using DFT+U. 2- The Intel compiler 2018 update 4 is used for building. Thank you again. Bests, Mahmoud Hi Mahmoud 1. are you running CP (which version?) with DFT+U? 2. which compiler are you using? several old versions of the Intel compiler have problems with that part of the code Paolo On Mon, Sep 20, 2021 at 10:47 AM Mahmoud Payami Shabestari <[email protected]> wrote: Dear QE users, I am running cp.x for a given input file. The run is completed but when the program starts to write .save files, I get the following SEG. FAULT: ----------------- writing restart file (with schema): ./temp/sio2_50.save/ forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source cp.x 0000000000A89F5D Unknown Unknown Unknown libpthread-2.28.s 000014C60FE80E70 Unknown Unknown Unknown cp.x 000000000076B05A qexsd_init_mp_qex 456 qexsd_init.f90 cp.x 00000000005A0F74 cp_restart_new_mp 296 cp_restart_new.f90 cp.x 00000000004EA3E2 writefile_x_ 92 restart.f90 cp.x 000000000043746B cprmain_ 960 cpr.f90 cp.x 000000000041AE17 cpr_loop_ 44 cpr_loop.f90 cp.x 0000000000407310 MAIN__ 77 cprstart.f90 cp.x 000000000040721E Unknown Unknown Unknown libc-2.28.so 000014C60F763413 __libc_start_main Unknown Unknown cp.x 000000000040712E Unknown Unknown Unknown -------------------------------------------------------------------------- It should be mentioned that: 1)- the "ulimit -s unlimited" recipe has already been applied. 2)- The Example-1 of cp.x for SiO2 has been run successfully without such an error. Any comments is highly appreciated. Best regards, Mahmoud Payami AEOI, Tehran, Iran _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
