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

[飘]

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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