<div dir="ltr">Dear All,<div>I'm trying to submit a NEB calculation on the Mn3/4Co1/4PO4 system to calculate the Lithium energy barrier for diffusion. The baseline calculation on MnPO4 went fine.</div><div>Inserting the cobalt atoms neb.x crashes during the calculation on the second image.</div><div>No error is printed in the log but in the standard output I obtain:</div><div><br></div><div><div>     2      2 INTERMEDIATE_IMAGE</div><div>[t12node084:17231] 55 more processes have sent help message help-mpi-btl-openib.txt / reg mem limit low</div><div>[t12node084:17231] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages</div><div>[t12node082:28692] *** An error occurred in MPI_Bcast</div><div>[t12node082:28692] *** on communicator MPI COMMUNICATOR 9 SPLIT FROM 7</div><div>[t12node082:28692] *** MPI_ERR_TRUNCATE: message truncated</div><div>[t12node082:28692] *** MPI_ERRORS_ARE_FATAL: your MPI job will now abort</div><div>--------------------------------------------------------------------------</div><div>mpiexec has exited due to process rank 31 with PID 28692 on</div><div>node t12node082 exiting improperly. There are two reasons this could occur:</div><div><br></div><div>1. this process did not call "init" before exiting, but others in</div><div>the job did. This can cause a job to hang indefinitely while it waits</div><div>for all processes to call "init". By rule, if one process calls "init",</div><div>then ALL processes must call "init" prior to termination.</div><div><br></div><div>2. this process called "init", but exited without calling "finalize".</div><div>By rule, all processes that call "init" MUST call "finalize" prior to</div><div>exiting or it will be considered an "abnormal termination"</div><div><br></div><div>This may have caused other processes in the application to be</div><div>terminated by signals sent by mpiexec (as reported here).</div><div>--------------------------------------------------------------------------</div><div>[t12node084:17231] 8 more processes have sent help message help-mpi-errors.txt / mpi_errors_are_fatal</div></div><div><br></div><div>Is my input in some way wrong, it's a problem of compilation of the code or it is a bug? My code is compiled with gcc/gfortran and OpenMPI.</div><div>I'm reporting my input for reference below.</div><div>Thanks lot in advance and best regards,</div><div>Mauro Sgroi.</div><div>Centro Ricerche FIAT, Italy.</div><div><br></div><div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div> restart_mode    = 'from_scratch'</div><div> string_method   = 'neb',</div><div> nstep_path     = 200,</div><div> ds         = 1.D0,</div><div> opt_scheme     = "broyden2",</div><div> num_of_images   = 7,</div><div> k_max       = 0.3D0,</div><div> k_min       = 0.2D0,</div><div> CI_scheme     = "auto",</div><div> path_thr      = 0.1D0,</div><div> first_last_opt   = .true.</div><div>/</div><div>END_PATH_INPUT</div><div><br></div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div>  pseudo_dir='/data5/sgroi/DATABASE/ESPRESSO',</div><div>  prefix='mnpo4_121_gamma',</div><div>  outdir='/net/manager/remote/qespresso/mnpo4_121_gamma',</div><div>  wf_collect=.false.,</div><div>  disk_io='none',</div><div>/</div><div><br></div><div>&SYSTEM</div><div>  ibrav=8,</div><div>  nat=49,</div><div>  ntyp=5,</div><div>  ecutwfc=78,</div><div>  ecutrho=355,</div><div>  nbnd=240,</div><div>  occupations='smearing',</div><div>  degauss=1d-10,</div><div>  smearing='mv',</div><div>  nspin=2,</div><div>  starting_magnetization(1)=0.9,</div><div>  starting_magnetization(2)=0.9,</div><div>  lda_plus_u=.true.,</div><div>  Hubbard_U(1)= 4.5,</div><div>  Hubbard_U(2)=5.695,</div><div>  celldm(1)=18.49395,</div><div>  celldm(2)=1.21346602537586616163,</div><div>  celldm(3)=0.49381770795314143273</div><div>/</div><div><br></div><div>&ELECTRONS</div><div>  conv_thr=1.0d-9,</div><div>  electron_maxstep=200,</div><div>  mixing_beta=0.5,</div><div>  scf_must_converge=.false.</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> Mn 54.9381 Mn.pbesol-spn-kjpaw_psl.0.3.1.UPF</div><div> Co 58.933195 Co.pbesol-n-kjpaw_psl.0.2.3.UPF</div><div> P 30.9737  P.pbesol-n-kjpaw_psl.0.1.UPF</div></div><div><div> O 15.9994  O.pbesol-n-kjpaw_psl.0.1.UPF</div><div> Li 6.941  Li.pbesol-s-kjpaw_psl.0.2.1.UPF</div><div><br></div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS { crystal }</div><div>Li   0.5      0.25      0.5</div><div>Co   0.29072591   0.12500000   0.91347261</div><div>Co   0.29072591   0.62500000   0.91347261</div><div>Mn   0.70927409   0.87500000   0.08652739</div><div>Mn   0.70927409   0.37500000   0.08652739</div><div>Mn   0.20927409   0.87500000   0.41347261</div><div>Mn   0.20927409   0.37500000   0.41347261</div><div>Mn   0.79072591   0.12500000   0.58652739</div><div>Mn   0.79072591   0.62500000   0.58652739</div><div>P   0.10084365   0.12500000   0.40451768</div><div>P   0.10084365   0.62500000   0.40451768</div><div>P   0.89915635   0.87500000   0.59548232</div><div>P   0.89915635   0.37500000   0.59548232</div><div>P   0.39915635   0.87500000   0.90451768</div><div>P   0.39915635   0.37500000   0.90451768</div><div>P   0.60084365   0.12500000   0.09548232</div><div>P   0.60084365   0.62500000   0.09548232</div><div>O   0.12385174   0.12500000   0.71580776</div><div>O   0.12385174   0.62500000   0.71580776</div><div>O   0.87614826   0.87500000   0.28419224</div><div>O   0.87614826   0.37500000   0.28419224</div><div>O   0.37614825   0.87500000   0.21580776</div><div>O   0.37614825   0.37500000   0.21580776</div><div>O   0.62385174   0.12500000   0.78419224</div><div>O   0.62385174   0.62500000   0.78419224</div><div>O   0.44624223   0.12500000   0.14543042</div><div>O   0.44624223   0.62500000   0.14543042</div><div>O   0.55375777   0.87500000   0.85456959</div><div>O   0.55375777   0.37500000   0.85456959</div><div>O   0.05375777   0.87500000   0.64543041</div><div>O   0.05375777   0.37500000   0.64543041</div><div>O   0.94624223   0.12500000   0.35456959</div><div>O   0.94624223   0.62500000   0.35456959</div><div>O   0.82994947   0.47473125   0.74215029</div><div>O   0.82994947   0.97473125   0.74215029</div><div>O   0.17005053   0.52526875   0.25784971</div><div>O   0.17005053   0.02526875   0.25784971</div><div>O   0.67005053   0.52526875   0.24215029</div><div>O   0.67005053   0.02526875   0.24215029</div><div>O   0.32994947   0.47473125   0.75784971</div><div>O   0.32994947   0.97473125   0.75784971</div><div>O   0.32994947   0.77526875   0.75784971</div><div>O   0.32994947   0.27526875   0.75784971</div><div>O   0.67005053   0.72473125   0.24215029</div><div>O   0.67005053   0.22473125   0.24215029</div><div>O   0.17005053   0.72473125   0.25784971</div><div>O   0.17005053   0.22473125   0.25784971</div><div>O   0.82994947   0.77526875   0.74215029</div><div>O   0.82994947   0.27526875   0.74215029</div></div><div><div>LAST_IMAGE</div><div>ATOMIC_POSITIONS { crystal }</div><div>Li   0.5      0.5      0.5</div><div>Co   0.29072591   0.12500000   0.91347261</div><div>Co   0.29072591   0.62500000   0.91347261</div><div>Mn   0.70927409   0.87500000   0.08652739</div><div>Mn   0.70927409   0.37500000   0.08652739</div><div>Mn   0.20927409   0.87500000   0.41347261</div><div>Mn   0.20927409   0.37500000   0.41347261</div><div>Mn   0.79072591   0.12500000   0.58652739</div><div>Mn   0.79072591   0.62500000   0.58652739</div><div>P   0.10084365   0.12500000   0.40451768</div><div>P   0.10084365   0.62500000   0.40451768</div><div>P   0.89915635   0.87500000   0.59548232</div><div>P   0.89915635   0.37500000   0.59548232</div><div>P   0.39915635   0.87500000   0.90451768</div><div>P   0.39915635   0.37500000   0.90451768</div><div>P   0.60084365   0.12500000   0.09548232</div><div>P   0.60084365   0.62500000   0.09548232</div><div>O   0.12385174   0.12500000   0.71580776</div><div>O   0.12385174   0.62500000   0.71580776</div><div>O   0.87614826   0.87500000   0.28419224</div><div>O   0.87614826   0.37500000   0.28419224</div><div>O   0.37614825   0.87500000   0.21580776</div><div>O   0.37614825   0.37500000   0.21580776</div><div>O   0.62385174   0.12500000   0.78419224</div><div>O   0.62385174   0.62500000   0.78419224</div><div>O   0.44624223   0.12500000   0.14543042</div><div>O   0.44624223   0.62500000   0.14543042</div><div>O   0.55375777   0.87500000   0.85456959</div><div>O   0.55375777   0.37500000   0.85456959</div><div>O   0.05375777   0.87500000   0.64543041</div><div>O   0.05375777   0.37500000   0.64543041</div><div>O   0.94624223   0.12500000   0.35456959</div><div>O   0.94624223   0.62500000   0.35456959</div><div>O   0.82994947   0.47473125   0.74215029</div><div>O   0.82994947   0.97473125   0.74215029</div><div>O   0.17005053   0.52526875   0.25784971</div><div>O   0.17005053   0.02526875   0.25784971</div><div>O   0.67005053   0.52526875   0.24215029</div><div>O   0.67005053   0.02526875   0.24215029</div><div>O   0.32994947   0.47473125   0.75784971</div><div>O   0.32994947   0.97473125   0.75784971</div><div>O   0.32994947   0.77526875   0.75784971</div><div>O   0.32994947   0.27526875   0.75784971</div><div>O   0.67005053   0.72473125   0.24215029</div><div>O   0.67005053   0.22473125   0.24215029</div><div>O   0.17005053   0.72473125   0.25784971</div><div>O   0.17005053   0.22473125   0.25784971</div><div>O   0.82994947   0.77526875   0.74215029</div><div>O   0.82994947   0.27526875   0.74215029</div><div>END_POSITIONS</div><div><br></div><div>K_POINTS {gamma}</div><div><br></div><div>END_ENGINE_INPUT</div><div><br></div><div>END</div></div><div><br></div></div>