[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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