[QE-users] Problem using hse calculation

[Nawaf A]

Dear QE developers and users .

while trying to do hse calculation ( 47 atoms ) the calculation is not
terminating , it converges but ace calculation is not terminating.
This is how the output file ends

    the Fermi energy is     7.5626 ev

!    total energy              =   -7271.48782233 Ry
     Harris-Foulkes estimate   =   -7271.48803855 Ry
     estimated scf accuracy    <       0.00023200 Ry

     convergence has been achieved in  11 iterations

     Using ACE for calculation of exact exchange

     EXX grid:    48141 G-vectors     FFT dimensions: (  45,  45,  45)
Application 969344 exit codes: 1, 139
Application 969344 resources: utime ~410607s, stime ~626186s, Rss ~43360,
inblocks ~1310, outblocks ~0
-----------------------------------------------------------------------------------------------------

 18) perftools-base/7.0.0
 19) PrgEnv-intel/6.0.4
 20) intel/18.0.1.163
 21) craype-network-aries
 22) craype/2.5.13
 23) cray-mpich/7.7.0
 24) craype-hugepages2M
 25) pbs/default
cray-mpich/7.7.0 requires craype/1.00 or later
16.0.4(103):ERROR:105: Unable to locate a modulefile for
'craype-x86-skylake'
16.0.4(104):ERROR:105: Unable to locate a modulefile for
'craype-hugepages2M'
Currently Loaded Modulefiles:
  1) modules/3.2.10.6
  2) alps/6.5.30-6.0.5.1_5.1__g60cce32.ari
  3) nodestat/2.3.78-6.0.5.0_8.13__gbe57af8.ari
  4) sdb/3.3.751-6.0.5.0_20.25__gb936019.ari
  5) udreg/2.3.2-6.0.5.0_13.12__ga14955a.ari
  6) ugni/6.0.14-6.0.5.0_16.9__g19583bb.ari
  7) gni-headers/5.0.12-6.0.5.0_2.15__g2ef1ebc.ari
  8) dmapp/7.1.1-6.0.5.0_49.8__g1125556.ari
  9) xpmem/2.2.4-6.0.5.1_8.6__g35d5e73.ari
 10) llm/21.3.467-6.0.5.0_25.1__g4c6f300.ari
 11) nodehealth/5.5.7-6.0.5.0_9.8__g7732908.ari
 12) system-config/3.5.2545-6.0.5.0_5.1__g8a8b20f.ari
 13) sysadm/2.4.125-6.0.5.0_16.13__g98e00a9.ari
 14) Base-opts/2.4.123-6.0.5.0_11.2__g6460790.ari
 15) rca/2.2.16-6.0.5.0_15.34__g5e09e6d.ari
 16) craype-network-aries
 17) craype-hugepages2M
 18) pbs/default
 19) PrgEnv-intel/6.0.4
 20) cray-fftw/3.3.6.2
 21) intel/16.0.4.258
 22) /home/apps/qe/6.2.0/modulefiles/int/16.0.4
=>> PBS: job killed: walltime 345616 exceeded limit 345600
aprun: Apid 969344: Caught signal Terminated, sending to application
forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line        Source

libintlc.so.5      00002AAAB1EA579D  Unknown               Unknown  Unknown
libintlc.so.5      00002AAAB1EA3637  Unknown               Unknown  Unknown
pw.x               0000000020C32DA4  Unknown               Unknown  Unknown
pw.x               0000000020C32BB6  Unknown               Unknown  Unknown
pw.x               0000000020B9F659  Unknown               Unknown  Unknown
pw.x               0000000020BA677E  Unknown               Unknown  Unknown
Unknown            00002AAAB7168B10  Unknown               Unknown  Unknown
libpthread.so.0    00002AAAB7165785  Unknown               Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)

This is how the file listing modules terminates , the walltime is 96 hours.
I have attatched my input file . I have tried smaller parameters and
smearing instead of tetrahedron , still the same error.

Thank You.
Nawaf A
MSc Energy Science student
IIT Bombay
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200402/85a8399b/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf.zip
Type: application/zip
Size: 1177 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200402/85a8399b/attachment.zip>