<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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