[QE-users] Error in ph.x calculation
Iurii TIMROV
iurii.timrov at epfl.ch
Mon Feb 28 12:36:24 CET 2022
Dear Deepti Rajpoot,
Please provide all input and output files for QE7.0 via Google Drive and then we will investigate this problem.
Greetings,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of deepti rajpoot <deeptirajpoot03 at gmail.com>
Sent: Monday, February 28, 2022 12:15:32 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Error in ph.x calculation
Dear Users
I am facing a problem during phonon calculation at gamma point as well as in phonon dispersion for 20 atom cell with Hubbard U corrections using QE 6.5/6.6/7.0. It is printing d2ns_bare matrix as bellow
Calculating the d2ns_bare matrix. It might take a while!
k point # 1 out of 72
k point # 2 out of 72
k point # 3 out of 72
k point # 4 out of 72
k point # 5 out of 72
k point # 6 out of 72
k point # 7 out of 72
k point # 8 out of 72
k point # 9 out of 72
k point # 10 out of 72
k point # 11 out of 72
k point # 12 out of 72
k point # 13 out of 72
k point # 14 out of 72
k point # 15 out of 72
k point # 16 out of 72
k point # 17 out of 72
k point # 18 out of 72
k point # 19 out of 72
k point # 20 out of 72
k point # 21 out of 72
k point # 22 out of 72
k point # 23 out of 72
k point # 24 out of 72
k point # 25 out of 72
k point # 26 out of 72
k point # 27 out of 72
k point # 28 out of 72
k point # 29 out of 72
k point # 30 out of 72
k point # 31 out of 72
k point # 32 out of 72
k point # 33 out of 72
k point # 34 out of 72
k point # 35 out of 72
k point # 36 out of 72
k point # 37 out of 72
k point # 38 out of 72
k point # 39 out of 72
k point # 40 out of 72
k point # 41 out of 72
k point # 42 out of 72
k point # 43 out of 72
k point # 44 out of 72
k point # 45 out of 72
k point # 46 out of 72
k point # 47 out of 72
k point # 48 out of 72
k point # 49 out of 72
k point # 50 out of 72
k point # 51 out of 72
k point # 52 out of 72
k point # 53 out of 72
k point # 54 out of 72
k point # 55 out of 72
k point # 56 out of 72
k point # 57 out of 72
k point # 58 out of 72
k point # 59 out of 72
k point # 60 out of 72
k point # 61 out of 72
k point # 62 out of 72
k point # 63 out of 72
k point # 64 out of 72
k point # 65 out of 72
k point # 66 out of 72
k point # 67 out of 72
k point # 68 out of 72
k point # 69 out of 72
k point # 70 out of 72
k point # 71 out of 72
k point # 72 out of 72
PHONON : 2d 7h16m CPU 2d 8h18m WALL
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 3.9014E-02 -2.1176E-22
and then showing the following error with 6.6
/pfshome/drajpoot/.bashrc: line 34: ulimit: stack size: cannot modify limit: Operation not permitted
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ph.x 0000000000F521A3 Unknown Unknown Unknown
libpthread-2.17.s 00007F407D861100 Unknown Unknown Unknown
ph.x 000000000077C62D Unknown Unknown Unknown
ph.x 0000000000791035 Unknown Unknown Unknown
ph.x (deleted) 000000000078D1B2 Unknown Unknown Unknown
ph.x 0000000000788608 Unknown Unknown Unknown
ph.x (deleted) 00000000004C3DCA Unknown Unknown Unknown
ph.x 00000000004A7096 Unknown Unknown Unknown
ph.x 000000000040FE74 do_phonon_ 104 do_phonon.f90
ph.x (deleted) 000000000040A0EE Unknown Unknown Unknown
ph.x 000000000040A022 Unknown Unknown Unknown
libc-2.17.so<http://libc-2.17.so> 00007F407D1B0B15 __libc_start_main Unknown Unknown
ph.x 0000000000409F29 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
error in 7.0
/pfshome/drajpoot/.bashrc: line 34: ulimit: stack size: cannot modify limit: Operation not permitted
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
ph.x 0000000001025A8D Unknown Unknown Unknown
libpthread-2.17.s 00007F1DEC98D100 Unknown Unknown Unknown
ph.x 0000000000D55B5D Unknown Unknown Unknown
ph.x 0000000000D3876D dgcxc_ 312 xc_wrapper_d_gga.f90
ph.x 0000000000641CA0 Unknown Unknown Unknown
ph.x (deleted) 000000000049B8C8 Unknown Unknown Unknown
ph.x 0000000000463C38 initialize_ph_ 79 initialize_ph.f90
ph.x 000000000040CA49 Unknown Unknown Unknown
ph.x 00000000004071AF Unknown Unknown Unknown
ph.x (deleted) 000000000040711E Unknown Unknown Unknown
libc-2.17.so<http://libc-2.17.so> 00007F1DEC2DCB15 __libc_start_main Unknown Unknown
ph.x 0000000000407029 Unknown Unknown Unknown
I tried changing the number of processors and also checked the ulimit, it is already unlimited.
Kindly help me regarding this problem.
Thank you
Yours Sincerely,
Deepti Rajpoot
Research Scholar
Indian Institute of Science Education and Research Bhopal
Bhopal, Madhya Pradesh,
India
[https://mailfoogae.appspot.com/t?sender=aZGVlcHRpcmFqcG9vdDAzQGdtYWlsLmNvbQ%3D%3D&type=zerocontent&guid=b5b780e5-614f-4f3e-bb92-f86a7ae1900d]ᐧ
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