Dear Nawaf, You may be running out of memory. Try setting ecutfock=ecutwfc (or, at most, 2*ecutwfc). Best, Michal Krompiec Merck
On Sun, Jul 5, 2020 at 11:58 AM Nawaf A <iamnaw...@gmail.com> wrote: > Dear QE users. > I am trying to do an HSE calculation of 47 atoms (with 1 defect) > calculation, but the calculations stop after the PBE calculation. The > calculations run through the entire allotted time without printing any > output for the ACE calculation, I think the ACE calculation is not getting > started, > > The output file end like this, > > EXX grid: 205417 G-vectors FFT dimensions: ( 75, 75, 75) > Application 1125244 exit codes: 139 > Application 1125244 resources: utime ~129264s, stime ~216344s, Rss ~60976, > inblocks ~912, outblocks ~0 > > > The calculation is flagging this error, > > pw.x 000000002027105D us_exx_mp_addusxx 215 > us_exx.f90 > pw.x 00000000200C6956 exx_mp_vexx_k_ 2046 exx.f90 > pw.x 00000000201078C4 exx_mp_vexx_ 1385 exx.f90 > pw.x 0000000020107F95 exx_mp_aceinit_k_ 5498 exx.f90 > pw.x 000000002010921A exx_mp_aceinit_ 5333 exx.f90 > pw.x 0000000020010D0D electrons_ 183 > electrons.f90 > pw.x 00000000201FA364 run_pwscf_ 116 > run_pwscf.f90 > pw.x 000000002000E86A MAIN__ 70 > pwscf.f90 > pw.x 000000002000E6BE Unknown Unknown Unknown > libc.so.6 00002AAAB79D96E5 Unknown Unknown Unknown > pw.x 000000002000E5C9 Unknown Unknown Unknown > _pmiu_daemon(SIGCHLD): [NID 00190] [c0-0c2s15n2] [Mon Jun 22 21:49:28 > 2020] PE RANK 3 exit signal Segmentation fault > _pmiu_daemon(SIGCHLD): [NID 00191] [c0-0c2s15n3] [Mon Jun 22 21:49:28 > 2020] PE RANK 44 exit signal Segmentation fault > > I tried tweaking inputs and resources for the calculation is also well > met, Is it a compiler issue? Where am I going wrong? > > > > Best regards > *Nawaf * > MSc-PhD'18 > Dept. of Energy Science & Engineering > IIT Bombay > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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