<div dir="ltr"><br><div class="gmail_quote"><br><br><div dir="ltr"><div><div>Dear all,<br></div>             I am getting the following errors while optimising Co3O4 :<br> In one machine (128 core):<br>rank 53 in job 1 node28_53016  caused collective abort of all ranks<br> exit status of rank 53: killed by signal 9<br>rank 53 in job 1 node28_53016  caused collective abort of all ranks<br> exit status of rank 53: killed by signal 9<br> <br></div><div>In another machine (64 core):<br>exe: Rank 0:12: MPI_Allreduce: Message truncated<br>exe: Rank 0:24: MPI_Allreduce: Message truncated<br>exe: Rank 0:4: MPI_Allreduce: Message truncated<br>forrtl: error (78): process killed (SIGTERM)<br>Image             PC               Routine           Line       Source<br>libmpi.so.1       00002B75B41AD23A Unknown              Unknown Unknown<br>srun: error: n33: task12: Exited with exit code 14<br>forrtl: error (78): process killed (SIGTERM)<br>Image             PC               Routine           Line       Source<br>libmpi.so.1       00002AFE1337523A Unknown              Unknown Unknown<br>srun: Job Failed<br><br></div><div>This is my input file:&CONTROL<br>             calculation = 'relax' ,<br>               restart_mode = 'from_scratch' ,<br>                     prefix = 'Co3O4_A_mag_dipole' ,<br>                 outdir = './temp_Co3O4_A_mag_dipole_U_2' ,<br>                 pseudo_dir = '/sfs3/home/pallavi/pseudo' ,<br>                 nstep = 1000<br>                    tefield = .true.<br>            dipfield = .true.<br>              wf_collect = .true.<br>               disk_io = 'low'<br>/<br> &SYSTEM<br>                  ibrav = 0<br>                celldm(1) = 1.8903591<br>                      nat = 54,<br>                       ntyp = 3,<br>                   ecutwfc = 35 ,<br>                   ecutrho = 350 ,<br>                   occupations = 'smearing' ,<br>                   degauss = 0.01 ,<br>                   smearing = 'marzari-vanderbilt' ,<br>                   nspin = 2<br>                   starting_magnetization(1) = 0.5<br>                   starting_magnetization(2) = -0.5<br>          lda_plus_u = .true.<br>             lda_plus_u_kind = 0.0D<br>               Hubbard_U(1) = 5.9<br>               Hubbard_U(2) = 5.9<br>          U_projection_type = 'atomic'<br>         nbnd = 250<br>             edir = 3<br>            emaxpos = 0.70<br>            eopreg = 0.1<br>           eamp = 0.0D<br>/<br>&ELECTRONS<br>electron_maxstep = 500<br>conv_thr       = 1.D-5<br>mixing_mode    = 'plain'<br>mixing_beta    = 0.1<br>/<br><br>&ION <br>upscale = 100<br>/<br><br>ATOMIC_SPECIES<br>Co1  58.9332 Co.pbe-nd-rrkjus.UPF<br>Co2  58.9332 Co.pbe-nd-rrkjus.UPF<br>O   15.9994 O.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS angstrom<br>Co1     0.766881450 -0.000719600  0.191954494<br>Co1     1.070544195 -0.000721188  5.845163997<br>Co1     5.214059988  2.891328216  8.598548880<br>Co1     5.026636594  2.891459731  2.859613191<br>Co1     3.056228206  2.891356682  5.845809385<br>Co1     7.184741091 -0.000610315  2.861542585<br>Co1     6.989362509 -0.000716525  8.599193558<br>Co1     3.367072046  2.891381189  0.193028561<br>Co2     4.071351601 -0.000648264  4.300753317<br>Co2     3.978784137 -0.000708191 10.076689789<br>Co2     0.056860268  2.891408199  1.217360996<br>Co2     0.049857596  2.891309367  7.262107970<br>Co2     0.141576492  2.891347809 10.074856270<br>Co2     4.075786233 -0.000652997  1.217894793<br>Co2     4.075430630 -0.000756325  7.262985577<br>Co1     2.065333719  4.337491005  2.852927536<br>Co1     6.103325550  1.445302279  5.722710014<br>Co1     6.103323794  4.337335504  5.722715243<br>Co1     2.065353819  1.445501089  2.852925431<br>Co1     2.061627926  4.337291039  8.898271336<br>Co2     0.057148936  2.891422339  4.300330412<br>Co1     6.106983036  1.445036039 -0.005310382<br>Co1     2.061614380  1.445274355  8.898280291<br>Co1     6.107010102  4.337721550 -0.005316066<br>O       2.113360384 -0.000629662  1.492751875<br>O       2.156825272 -0.000807256  7.487133875<br>O       6.163599176  2.891321985  4.435086220<br>O       6.161481836  2.891365178  1.346428796<br>O       2.107845905 -0.000573285  4.192356939<br>O       2.155602841 -0.000805557 10.180481430<br>O       4.314739946  1.367827593  8.862360599<br>O       8.040041066  4.261051501  5.769184823<br>O       3.969694557  1.334788952  2.825077352<br>O       8.040034971  1.521599145  5.769144351<br>O       4.314771815  4.414827199  8.862415146<br>O       1.968494047  2.891281204  7.486978412<br>O       6.044694752 -0.000733067  4.435275309<br>O       6.051784876 -0.000697288  1.347243172<br>O       6.027389571 -0.000754260  6.999803668<br>O       2.020796281  2.891555767  4.192420978<br>O       1.964969166  2.891285198 10.180419192<br>O       0.161171333  1.556272289  2.824917886<br>O       4.259998151  4.423683062 -0.178526568<br>O      -0.189553086  1.522287397  8.859773885<br>O       4.259961582  1.359052359 -0.178554899<br>O       0.161164446  4.226664225  2.824934335<br>O       2.018957009  2.891507734  1.492767964<br>O       4.166613897  4.413664075  5.769806402<br>O      -0.189703892  4.260332563  8.859797066<br>O       4.166590767  1.369004036  5.769828856<br>O       6.177962870  2.891286125  6.999880416<br>O       7.954009032  4.251127250 -0.178988002<br>O       3.969676356  4.448133985  2.825068328<br>O       7.953980778  1.531548562 -0.178937042<br><br> K_POINTS automatic<br>4 4 1 0 0 0<br><br>CELL_PARAMETERS angstrom<br> 8.07730000   0.00000000   0.00000000<br> 0.00000000   5.78220000   0.00000000<br> 0.00000000   0.00000000  25.70780000<br><br><br></div><div>Thanks in advance<br><br></div><div>Regards<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888"><div>Pallavi Bothra<br></div><div>JNCASR, Bangalore<br></div><div>India <br></div><div><br><br><br><br></div><div><br><br></div></font></span></div>
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