[Pw_forum] Fwd: error message while DFT+U calculation

[Pallavi Bothra]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150107/190cf951/attachment.html>