[QE-users] Error occures when run turbo_davidson.x

[Iurii TIMROV]

Dear Weijie Zhou,


Could you provide the input and output files of the pw.x and turbo_davidson.x calculations (via Google Drive)?


>From the crash data you can see where is the problem:

> turbo_davidson.x   0000000000443D45  lr_dav_routines_m         475  lr_dav_routines.f90


On line 475 in the routine lr_dav_routines.f90 you have (in QE6.7):

if(.not. poor_of_ram2) C_vec_b(:,:,:,ibr)=vecwork(:,:,:)


I am not sure, but maybe there is not enough RAM? It would be important to check the input and output files in order to understand more, as I wrote above.


HTH


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 飘 <508682179 at qq.com>
Sent: Wednesday, March 31, 2021 10:02:58 AM
To: users
Subject: [QE-users] Error occures when run turbo_davidson.x

Dear QE users,

I am trying to run turbo_davidson.x for my charged system (tot_charge = -4) with parallel calculation (16 cores). The input for turbo_davidson.x presented as below:

---------------------------------------------
&lr_input
    prefix='Mo_O',
    outdir='../../../tmp_Mo8O26_davidson'
    restart= .false.
 /
&lr_dav
 if_dft_spectrum= .false.
 num_eign = 120,
   num_init = 240,
   num_basis_max = 80,
   residue_conv_thr = 1.0D-4,
   start  = 0.0,
   finish = 6,
   step   = 2.0D-4,
   broadening = 0.005,
   reference = 0.5,
   p_nbnd_occ  = 16,
   p_nbnd_virt = 24,
   poor_of_ram  = .false.
   poor_of_ram2 = .false.
 /
---------------------------------------------

But the program stops and gets error as:

---------------------------------------------
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
turbo_davidson.x   0000000000CE9C21  Unknown               Unknown  Unknown
turbo_davidson.x   0000000000CE7D5B  Unknown               Unknown  Unknown
turbo_davidson.x   0000000000C7F244  Unknown               Unknown  Unknown
turbo_davidson.x   0000000000C7F056  Unknown               Unknown  Unknown
turbo_davidson.x   0000000000C01EA9  Unknown               Unknown  Unknown
turbo_davidson.x   0000000000C06AB6  Unknown               Unknown  Unknown
libpthread-2.17.s  00002AE9446AE5E0  Unknown               Unknown  Unknown
turbo_davidson.x   0000000000CF50F0  Unknown               Unknown  Unknown
turbo_davidson.x   0000000000443D45  lr_dav_routines_m         475  lr_dav_routines.f90
turbo_davidson.x   000000000040D232  MAIN__                     99  lr_dav_main.f90
turbo_davidson.x   000000000040CE1E  Unknown               Unknown  Unknown
libc-2.17.so       00002AE9448DCC05  __libc_start_main     Unknown  Unknown
turbo_davidson.x   000000000040CD29  Unknown               Unknown  Unknown

---------------------------------------------

It will be very appreciated if you can solve my problem. Thanks.

Best wishes
Weijie Zhou


---------------------------------------------
PhD student
University  of Leeds
UK

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