[Pw_forum] MPI error when trying to run NEB v.5.2.0

[Abhishek Bagusetty]

Hi All,

I am kind of struggling with NEB calculations and relatively new to the
code. It would be really helpful, if someone can help with any pointers to
get this fixed. I am trying to perform a calculation which involves a
"very" low barrier and an tricky pathway. Hence the tighter convergence
criterion. The objective of the calculation is to perform a CI-NEB
calculation on "13 images interpolated between initial and final state". I
have provided a pseudo-input file that might be helpful.
The calculation terminates with the following error from MPI crashing.

Started the execution with the following prompt :
mpirun -np 60 neb.x -nimage 4 -inp $IN > $OUT

Thanks for any help !

########## OUTPUT ##########
Program NEB v.5.2.0 starts on 25Aug2015 at 10:54:53

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    60 processors
     path-images division:  nimage    =       4
     R & G space division:  proc/nbgrp/npool/nimage =      15
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[40355,1],58]
  Exit code:    29
--------------------------------------------------------------------------

########## INPUT ##########
BEGIN
BEGIN_PATH_INPUT
&PATH
   string_method = 'neb',
   restart_mode  = 'from_scratch',
   nstep_path    = '2000',
   num_of_images = 15,
   opt_scheme    = 'broyden',
   CI_scheme     = 'manual',
   first_last_op t= .false.,
   ds                = 0.75D0,    ! optimization step size used by Broyden
   path_thr       = 0.05D0,    ! Force threshhold for NEB ev/AA
/
CLIMBING_IMAGES
   2,3,4,5,6,7,8,9,10,11,12,13,14
END PATH_INPUT

BEGIN_ENGINE_INPUT
&CONTROL
   verbosity    = 'low',
   nstep        = 5000,
   restart_mode = 'from_scratch',
   pseudo_dir   = 'PATH_TO_PP',
   outdir       = './',
   prefix       = 'CINEB_NODCC',
   tprnfor      = .true.,
   etot_conv_thr= 1.0D-6,
   forc_conv_thr= 1.0D-4,
/
&SYSTEM
   ibrav          = 0,
   tot_charge= +1,         ! total chg on the system
   nat            = 53,
   ntyp          = 3,
   ecutwfc     = 30.0,       ! kinetic energy cutoff (Ry) for wavefunctions
   ecutrho     = 360.0,      ! kinetic energy cutoff (Ry) for charge density
/
&ELECTRONS
   conv_thr = 1.0D-9,       ! convergence threashold on total energy
/
&IONS
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
O 15.9994 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF

K_POINTS {automatic}
3 3 1 0 0 0

CELL_PARAMETERS {angstrom}
a1 a2 a3
b1 b2 b3
c1 c2 c3
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
.......
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS {angstrom}
....
...
..
LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
......
END_POSITIONS
END_ENGINE_INPUT
END


Abhishek
-----------------------------------------------------------------------------------------------------------
Abhishek Bagusetty
PhD Student, Computational Modeling & Simulation
Center for Simulation and Modeling
Department of Chemical & Petroleum Engineering
University of Pittsburgh
Pittsburgh, PA - 15261
Office : 920 Benedum Hall
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