[Pw_forum] Fwd: error message while DFT+U calculation
Paolo Giannozzi
paolo.giannozzi at uniud.it
Wed Jan 7 11:13:45 CET 2015
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
>
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--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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