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