Please read http://www.quantum-espresso.org/forum/#2.0 The only way to figure out the origin of your problem is to run your input, which, in addition to containing errors, requires significant computer resources
Paolo On Wed, 2015-01-07 at 00:24 +0530, Pallavi Bothra wrote: > > > > Dear all, > > I am getting the following errors while optimising > Co3O4 : > In one machine (128 core): > rank 53 in job 1 node28_53016 caused collective abort of all ranks > exit status of rank 53: killed by signal 9 > rank 53 in job 1 node28_53016 caused collective abort of all ranks > exit status of rank 53: killed by signal 9 > > > In another machine (64 core): > exe: Rank 0:12: MPI_Allreduce: Message truncated > exe: Rank 0:24: MPI_Allreduce: Message truncated > exe: Rank 0:4: MPI_Allreduce: Message truncated > forrtl: error (78): process killed (SIGTERM) > Image PC Routine Line > Source > libmpi.so.1 00002B75B41AD23A Unknown Unknown > Unknown > srun: error: n33: task12: Exited with exit code 14 > forrtl: error (78): process killed (SIGTERM) > Image PC Routine Line > Source > libmpi.so.1 00002AFE1337523A Unknown Unknown > Unknown > srun: Job Failed > > > This is my input file:&CONTROL > calculation = 'relax' , > restart_mode = 'from_scratch' , > prefix = 'Co3O4_A_mag_dipole' , > outdir = './temp_Co3O4_A_mag_dipole_U_2' , > pseudo_dir = '/sfs3/home/pallavi/pseudo' , > nstep = 1000 > tefield = .true. > dipfield = .true. > wf_collect = .true. > disk_io = 'low' > / > &SYSTEM > ibrav = 0 > celldm(1) = 1.8903591 > nat = 54, > ntyp = 3, > ecutwfc = 35 , > ecutrho = 350 , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'marzari-vanderbilt' , > nspin = 2 > starting_magnetization(1) = 0.5 > starting_magnetization(2) = -0.5 > lda_plus_u = .true. > lda_plus_u_kind = 0.0D > Hubbard_U(1) = 5.9 > Hubbard_U(2) = 5.9 > U_projection_type = 'atomic' > nbnd = 250 > edir = 3 > emaxpos = 0.70 > eopreg = 0.1 > eamp = 0.0D > / > &ELECTRONS > electron_maxstep = 500 > conv_thr = 1.D-5 > mixing_mode = 'plain' > mixing_beta = 0.1 > / > > &ION > upscale = 100 > / > > ATOMIC_SPECIES > Co1 58.9332 Co.pbe-nd-rrkjus.UPF > Co2 58.9332 Co.pbe-nd-rrkjus.UPF > O 15.9994 O.pbe-rrkjus.UPF > ATOMIC_POSITIONS angstrom > Co1 0.766881450 -0.000719600 0.191954494 > Co1 1.070544195 -0.000721188 5.845163997 > Co1 5.214059988 2.891328216 8.598548880 > Co1 5.026636594 2.891459731 2.859613191 > Co1 3.056228206 2.891356682 5.845809385 > Co1 7.184741091 -0.000610315 2.861542585 > Co1 6.989362509 -0.000716525 8.599193558 > Co1 3.367072046 2.891381189 0.193028561 > Co2 4.071351601 -0.000648264 4.300753317 > Co2 3.978784137 -0.000708191 10.076689789 > Co2 0.056860268 2.891408199 1.217360996 > Co2 0.049857596 2.891309367 7.262107970 > Co2 0.141576492 2.891347809 10.074856270 > Co2 4.075786233 -0.000652997 1.217894793 > Co2 4.075430630 -0.000756325 7.262985577 > Co1 2.065333719 4.337491005 2.852927536 > Co1 6.103325550 1.445302279 5.722710014 > Co1 6.103323794 4.337335504 5.722715243 > Co1 2.065353819 1.445501089 2.852925431 > Co1 2.061627926 4.337291039 8.898271336 > Co2 0.057148936 2.891422339 4.300330412 > Co1 6.106983036 1.445036039 -0.005310382 > Co1 2.061614380 1.445274355 8.898280291 > Co1 6.107010102 4.337721550 -0.005316066 > O 2.113360384 -0.000629662 1.492751875 > O 2.156825272 -0.000807256 7.487133875 > O 6.163599176 2.891321985 4.435086220 > O 6.161481836 2.891365178 1.346428796 > O 2.107845905 -0.000573285 4.192356939 > O 2.155602841 -0.000805557 10.180481430 > O 4.314739946 1.367827593 8.862360599 > O 8.040041066 4.261051501 5.769184823 > O 3.969694557 1.334788952 2.825077352 > O 8.040034971 1.521599145 5.769144351 > O 4.314771815 4.414827199 8.862415146 > O 1.968494047 2.891281204 7.486978412 > O 6.044694752 -0.000733067 4.435275309 > O 6.051784876 -0.000697288 1.347243172 > O 6.027389571 -0.000754260 6.999803668 > O 2.020796281 2.891555767 4.192420978 > O 1.964969166 2.891285198 10.180419192 > O 0.161171333 1.556272289 2.824917886 > O 4.259998151 4.423683062 -0.178526568 > O -0.189553086 1.522287397 8.859773885 > O 4.259961582 1.359052359 -0.178554899 > O 0.161164446 4.226664225 2.824934335 > O 2.018957009 2.891507734 1.492767964 > O 4.166613897 4.413664075 5.769806402 > O -0.189703892 4.260332563 8.859797066 > O 4.166590767 1.369004036 5.769828856 > O 6.177962870 2.891286125 6.999880416 > O 7.954009032 4.251127250 -0.178988002 > O 3.969676356 4.448133985 2.825068328 > O 7.953980778 1.531548562 -0.178937042 > > K_POINTS automatic > 4 4 1 0 0 0 > > CELL_PARAMETERS angstrom > 8.07730000 0.00000000 0.00000000 > 0.00000000 5.78220000 0.00000000 > 0.00000000 0.00000000 25.70780000 > > > > Thanks in advance > > > Regards > > Pallavi Bothra > > JNCASR, Bangalore > > India > > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
