[QE-users] Error in routine davcio (10)?

Fri Aug 28 23:21:54 CEST 2020

There was a problem with the files I attached in my previous email, so I
will input them in here:

My input file:

*&CONTROL calculation = 'relax', restart_mode = 'restart', pseudo_dir =
'/home/passias2/qe-6.3/pseudo/' etot_conv_thr = 1.0d-4, forc_conv_thr =
1.0d-3, max_seconds = 2.196d+5/&SYSTEM ibrav = 0, nat = 56, ntyp =
2, occupations = 'smearing', smearing = 'marzari-vanderbilt', degauss =
1.0d-3, ecutwfc = 25.0, ecutrho = 100.0, noncolin = .true. lspinorb =
.true./&ELECTRONS conv_thr = 1.0d-8, mixing_beta = 0.1/&IONSion_dynamics =
'bfgs'/ATOMIC_SPECIES Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF Na
22.989 Na.rel-pbe-spn-kjpaw_psl.0.2.UPFK_POINTS automatic8 8 1 0 0
0CELL_PARAMETERS angstrom5.44800000000000 0.00000000000000
0.000000000000000.00000000000000 9.65500000000000
0.000000000000000.00000000000000 0.00000000000000
51.45404266545082ATOMIC_POSITIONS angstromNa 0.0000000000 2.4137500000
10.0000000000 Na 0.0000000000 7.2412500000 10.0000000000 Na 2.7240000000
5.6288650000 11.5727021333 Na 0.0000000000 0.8013650000 13.1454042665 Na
0.0000000000 4.0261350000 13.1454042665 Na 2.7240000000 8.8536350000
11.5727021333 Bi 2.7240000000 2.4137500000 11.5727021333 Bi 0.0000000000
7.2412500000 13.1454042665 Na 2.7240000000 2.4137500000 14.7181063998 Na
2.7240000000 7.2412500000 14.7181063998 Na 0.0000000000 5.6288650000
16.2908085331 Na 2.7240000000 0.8013650000 17.8635106664 Na 2.7240000000
4.0261350000 17.8635106664 Na 0.0000000000 8.8536350000 16.2908085331 Bi
0.0000000000 2.4137500000 16.2908085331 Bi 2.7240000000 7.2412500000
17.8635106664 Na 0.0000000000 2.4137500000 19.4362127996 Na 0.0000000000
7.2412500000 19.4362127996 Na 2.7240000000 5.6288650000 21.0089149329 Na
0.0000000000 0.8013650000 22.5816170662 Na 0.0000000000 4.0261350000
22.5816170662 Na 2.7240000000 8.8536350000 21.0089149329 Bi 2.7240000000
2.4137500000 21.0089149329 Bi 0.0000000000 7.2412500000 22.5816170662 Na
2.7240000000 2.4137500000 24.1543191995 Na 2.7240000000 7.2412500000
24.1543191995 Na 0.0000000000 5.6288650000 25.7270213327 Na 2.7240000000
0.8013650000 27.2997234660 Na 2.7240000000 4.0261350000 27.2997234660 Na
0.0000000000 8.8536350000 25.7270213327 Bi 0.0000000000 2.4137500000
25.7270213327 Bi 2.7240000000 7.2412500000 27.2997234660 Na 0.0000000000
2.4137500000 28.8724255993 Na 0.0000000000 7.2412500000 28.8724255993 Na
2.7240000000 5.6288650000 30.4451277325 Na 0.0000000000 0.8013650000
32.0178298658 Na 0.0000000000 4.0261350000 32.0178298658 Na 2.7240000000
8.8536350000 30.4451277325 Bi 2.7240000000 2.4137500000 30.4451277325 Bi
0.0000000000 7.2412500000 32.0178298658 Na 2.7240000000 2.4137500000
33.5905319991 Na 2.7240000000 7.2412500000 33.5905319991 Na 0.0000000000
5.6288650000 35.1632341324 Na 2.7240000000 0.8013650000 36.7359362656 Na
2.7240000000 4.0261350000 36.7359362656 Na 0.0000000000 8.8536350000
35.1632341324 Bi 0.0000000000 2.4137500000 35.1632341324 Bi 2.7240000000
7.2412500000 36.7359362656 Na 2.7240000000 2.4137500000 5.2818936002 Na
2.7240000000 7.2412500000 5.2818936001Na 0.0000000000 5.6288650000
6.8545957335 Na 2.7240000000 0.8013650000 8.4272978666 Na 2.7240000000
4.0261350000 8.4272978666Na 0.0000000000 8.8536350000 6.8545957335 Bi
0.0000000000 2.4137500000 6.8545957335 Bi 2.7240000000 7.2412500000
8.4272978667 *

My output file:

*     The initial density is read from file :
 ./pwscf.save/charge-density     negative rho (up, down):  3.771E-01
0.000E+00     Starting wfcs from file     Checking if some PAW data can be
deallocated...      total cpu time spent up to now is       15.7 secs
 Self-consistent Calculation     iteration #  1     ecut=    25.00 Ry
beta= 0.10     Calculation restarted from kpoint #    20     Davidson
diagonalization with
overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc11"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc3"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc13"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc14"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc10"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc5"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc2"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc17"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc16"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping
... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine davcio (10):     error while reading from file
"/projects/wagner/vpassias2/Investigation_1/Na3Bi_100/Na3Bi_100_nlayer7_vac20A_2D_band_plot/Original_Structure/SurfaceO8_move_down_37Na/./pwscf.wfc20"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   stopping ...*

Other relevant information:

*Warning: Process to core binding is enabled and OMP_NUM_THREADS is set to
non-zero (1) valueIf your program has OpenMP sections, this can cause
over-subscription of cores and consequently poor performanceTo avoid this,
please re-run your application after setting MV2_ENABLE_AFFINITY=0Use
MV2_USE_THREAD_WARNING=0 to suppress this message[cli_12]: aborting
job:application called MPI_Abort(MPI_COMM_WORLD, 1) - process
12[mpiexec at golub220] HYDT_bscd_pbs_wait_for_completion
(tools/bootstrap/external/pbs_wait.c:67): tm_poll(obit_event) failed with
TM error 17002[mpiexec at golub220] HYDT_bsci_wait_for_completion
(tools/bootstrap/src/bsci_wait.c:23): launcher returned error waiting for
completion[proxy:0:0 at golub220] HYD_pmcd_pmip_control_cmd_cb
(pm/pmiserv/pmip_cb.c:911): assert (!closed) failed[proxy:0:0 at golub220]
HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback
returned error status[proxy:0:0 at golub220] main (pm/pmiserv/pmip.c:202):
demux engine error waiting for event*

On Fri, Aug 28, 2020 at 2:40 PM Vasilios Passias <billy.passias at gmail.com>
wrote:

> Hello fellow quantum espresso users.
>
> Recently, I tried running a relaxation calculation.  The convergence
> thresholds on the total energy and total force are such that I need to run
> this relaxation calculation multiple times.  The first relaxation run, with
> restart_mode = 'from_scratch' , ran fine for the max_time I had set.
>
> Then I set restart_mode = 'restart' and I ran this relaxation calculation
> again, expecting it to continue where it left off.
>
> Instead I got the following error:   error in routine davcio (10):   error
> while reading from file.
>
> All of the files associated with this error are in the same folder as my
> input and output files.  Why is this happening?  Should I just re-run this
> calculation?
>
> I have my input, output, job submission, and crash files attached in this
> email.
>
>
> Thank you for your time and input.
>
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