[QE-users] Problem implementing Exact exchange part in HSE calculation

[Nawaf A]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200705/e55d5ebb/attachment.html>