I am quite sure that restart under normally encountered conditions works, although I cannot rule out that it may fail in some particular cases. Apparently the *.wfc files produced by the code when stopping cleanly for time limit are not there. You should have a look at the output of the previous run, check where the code stopped, look for any suspicious or missing message. Note that saving files may take some time: if you are using a batch system, the time limit of the batch queue must be larger than the time limit specified in "max_seconds"
Paolo On Fri, Aug 28, 2020 at 11:22 PM Vasilios Passias <billy.pass...@gmail.com> wrote: > 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@golub220] HYDT_bscd_pbs_wait_for_completion > (tools/bootstrap/external/pbs_wait.c:67): tm_poll(obit_event) failed with > TM error 17002[mpiexec@golub220] HYDT_bsci_wait_for_completion > (tools/bootstrap/src/bsci_wait.c:23): launcher returned error waiting for > completion[proxy:0:0@golub220] HYD_pmcd_pmip_control_cmd_cb > (pm/pmiserv/pmip_cb.c:911): assert (!closed) failed[proxy:0:0@golub220] > HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback > returned error status[proxy:0:0@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.pass...@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. >> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
