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
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