The ABINIT Users Mailing List ( CLOSED )

[Marc Sämann <marc.saemann@ipe.uni-stuttgart.de>]

Hello Aldo,

thank you for your answer.

I tried five different values from 1.0001 up to 1.2. Always the same error.
It always crashes, before the first SCF cycle starts.

I attached my input file in the last e-mail, so I assume, the attachment
didn't work.
Please find the input file below. The first dataset runs fine in
parallel, as far as I do not use npfft. As soon as dataset 2 starts, it
crashes.

Regards,
Marc


#ZnO wurzite (hexagonal) structure
#Structural optimization run

#Datasets: convergence on ecut
#  ndtset 1

# Set 1 : Internal coordinate optimization

# ionmov1   2            # Use BFGS algorithm for structural optimization
# ntime1    30            # Maximum number of optimization steps
# tolmxf1   1.0e-6       # Optimization is converged when maximum force
# tolvrs1   1.0d-15      # Strict tolerance on (squared) residual of the SCF
# kptopt1   1
# ngkpt1   2 2 2        # 2x2x2 Monkhorst-Pack grid
# nshiftk1  1            # Use one copy of grid only (default)
# shiftk1   0.0 0.0 0.5  # This choice of origin for the k point grid
                        # preserves the hexagonal symmetry of the grid,
                        # which would be broken by the default choice.

# Set 2 : Lattice parameter relaxation (including re-optimization of
#         internal coordinates)

 dilatmx   1.05    # Maximum scaling allowed for lattice parameters
 irdwfk   1          # Start with wave functions from dataset 1
# getxred   -1     # Start with reduced coordinates from dataset 1
 ionmov   2         # Use BFGS algorithm
 ntime   40          # Maximum number of optimization steps
 optcell   2          # Fully optimize unit cell geometry, keeping symmetry
 tolmxf   1.0e-6   # Convergence limit for forces as above
 strfact   100       # Test convergence of stresses (Hartree/bohr^3) by
                          # multiplying by this factor and applying force
                          # convergence test
 tolvrs   1.0d-15 # Strict tolerance on (squared) residual of the SCF
 kptopt   1
 ngkpt    2 2 2     # 2x2x2 Monkhorst-Pack grid
 nshiftk  1            # Use one copy of grid only (default)
 shiftk   0.0 0.0 0.5   # This choice of origin for the k point grid
                                # preserves the hexagonal symmetry of
the grid,
                                # which would be broken by the default
choice.

#Common input data
#Starting approximation for the unit cell
   acell    2*18.63  20.046 Bohr     #optimized 3x3x2 cell
   rprim  sqrt(0.75) 0.5 0.0
           -sqrt(0.75) 0.5 0.0
              0.0  0.0  1.0
   chkprim 0

#Definition of the atom types and atoms
 ntypat  2
 znucl   30 8
 natom   72
 typat   36*1 36*2

 xred  0.111111111111      0.222222222222      0.000034786625
       0.444444444444      0.222222222222      0.000034786625
       0.777777777778      0.222222222222      0.000034786625
       0.111111111111      0.555555555556      0.000034786625
       0.444444444444      0.555555555556      0.000034786625
       0.777777777778      0.555555555556      0.000034786625
       0.111111111111      0.888888888889      0.000034786625
       0.444444444444      0.888888888889      0.000034786625
       0.777777777778      0.888888888889      0.000034786625
       0.111111111111      0.222222222222      0.500034786625
       0.444444444444      0.222222222222      0.500034786625
       0.777777777778      0.222222222222      0.500034786625
       0.111111111111      0.555555555556      0.500034786625
       0.444444444444      0.555555555556      0.500034786625
       0.777777777778      0.555555555556      0.500034786625
       0.111111111111      0.888888888889      0.500034786625
       0.444444444444      0.888888888889      0.500034786625
       0.777777777778      0.888888888889      0.500034786625
       0.222222222222      0.111111111111      0.250034786625
       0.555555555556      0.111111111111      0.250034786625
       0.888888888889      0.111111111111      0.250034786625
       0.222222222222      0.444444444444      0.250034786625
       0.555555555556      0.444444444444      0.250034786625
       0.888888888889      0.444444444444      0.250034786625
       0.222222222222      0.777777777778      0.250034786625
       0.555555555556      0.777777777778      0.250034786625
       0.888888888889      0.777777777778      0.250034786625
       0.222222222222      0.111111111111      0.750034786625
       0.555555555556      0.111111111111      0.750034786625
       0.888888888889      0.111111111111      0.750034786625
       0.222222222222      0.444444444444      0.750034786625
       0.555555555556      0.444444444444      0.750034786625
       0.888888888889      0.444444444444      0.750034786625
       0.222222222222      0.777777777778      0.750034786625
       0.555555555556      0.777777777778      0.750034786625
       0.888888888889      0.777777777778      0.750034786625
       0.111111111111      0.222222222222      0.189465213375
       0.444444444444      0.222222222222      0.189465213375
       0.777777777778      0.222222222222      0.189465213375
       0.111111111111      0.555555555556      0.189465213375
       0.444444444444      0.555555555556      0.189465213375
       0.777777777778      0.555555555556      0.189465213375
       0.111111111111      0.888888888889      0.189465213375
       0.444444444444      0.888888888889      0.189465213375
       0.777777777778      0.888888888889      0.189465213375
       0.111111111111      0.222222222222      0.689465213375
       0.444444444444      0.222222222222      0.689465213375
       0.777777777778      0.222222222222      0.689465213375
       0.111111111111      0.555555555556      0.689465213375
       0.444444444444      0.555555555556      0.689465213375
       0.777777777778      0.555555555556      0.689465213375
       0.111111111111      0.888888888889      0.689465213375
       0.444444444444      0.888888888889      0.689465213375
       0.777777777778      0.888888888889      0.689465213375
       0.222222222222      0.111111111111      0.439465213375
       0.555555555556      0.111111111111      0.439465213375
       0.888888888889      0.111111111111      0.439465213375
       0.222222222222      0.444444444444      0.439465213375
       0.555555555556      0.444444444444      0.439465213375
       0.888888888889      0.444444444444      0.439465213375
       0.222222222222      0.777777777778      0.439465213375
       0.555555555556      0.777777777778      0.439465213375
       0.888888888889      0.777777777778      0.439465213375
       0.222222222222      0.111111111111      0.939465213375
       0.555555555556      0.111111111111      0.939465213375
       0.888888888889      0.111111111111      0.939465213375
       0.222222222222      0.444444444444      0.939465213375
       0.555555555556      0.444444444444      0.939465213375
       0.888888888889      0.444444444444      0.939465213375
       0.222222222222      0.777777777778      0.939465213375
       0.555555555556      0.777777777778      0.939465213375
       0.888888888889      0.777777777778      0.939465213375


#Definition of the plane wave basis set
  ecut   18.0           # Maximum kinetic energy cutoff (Hartree)
  ecutsm   0.5          # Smoothing energy needed for lattice paramete
  pawecutdg 36.0


# GGA+U definition
#  usepawu  1
#  lpawu    2 -1
#  upawu4   9.5 0.0 eV   # Relaxation without U
#  jpawu4   1.0 0.0 eV   # Relaxation without J


#Definition of the self-consistency procedure
  diemac   9.0          # Model dielectric preconditioner
  nstep   60            # Maxiumum number of SCF iterations
  istwfk *1             # Do NOT take advantage of the time-reversal
symmetry

#Definition of parallelization
 paral_kgb 1           # Parallelize over k-points
 wfoptalg 14           # Locally Optimal Block Preconditioned
ConjugateGradient
 nloalg 4              # Non Local Algorithm
 fftalg 401            # FFT routines for MPI
 intxc 0               # "Usual" xc quadrature on fft grid
 fft_opt_lob 2         # Calls to getghc made parallel on set of bands
nbdblock
 npkpt 2               # Number of processors for k-point parallelization
 npband 1              # Number of processors for band parallization
 npfft 1               # Number of processors for fft parallelization
 bandpp 1              # Bands per processor
 iprcch 4              # Forces corrected with use of Harris functional
formula
 accesswff 1           # Make wave functions accessible via MPI I/O
# mkmem 2



Aldo Humberto Romero schrieb:
> Marc
>
> did you try to set up the dilatmx to a larger value
> as suggested during the run, probably is using the default, just include
> in your input
>
> dilatmx 1.2
>
> Please next time send you input file or at least part of it, such we can
> try to
> find out your problem
>
> regards
>
> -aldo.
>
>
> -> Dear abinit users and developers,
> ->
> -> abinip crashes during structural optimization if dilatmx statement is 
> set.
> ->
> -> The error message is:
> ->
> ->   -P-0000
> ->
> ================================================================================
> ->   -P-0000  initwf : disk file gives npw= 21962 nband=   333 for k pt
> -> number=    1
> ->   -P-0000  initwf :   333 bands have been initialized from disk
> ->   -P-0000  leave_test : synchronization done...
> ->    wfsinp: loop on k-points and spins done in parallel
> ->    pareigocc : MPI_ALLREDUCE
> ->   -P-0000  leave_test : synchronization done...
> ->    wfsinp: loop on k-points done in parallel
> ->   -P-0000 - newkpt: read input wf with ikpt,npw=   1   21962, make
> -> ikpt,npw=   1   25492
> ->    ERRRRRRRRRRR
> ->   -P-0000
> ->   -P-0000  leave_new : decision taken to exit ...
> ->   -P-0000  leave_new : synchronization done...
> ->   -P-0000  leave_new : exiting...
> ->   *** An error occurred in MPI_Barrier
> ->   *** after MPI was finalized
> ->   *** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)
> ->   [quadmachine2:29719] Abort after MPI_FINALIZE completed successfully;
> -> not able to guarantee that all other processes were killed!
> ->
> -> 
> --------------------------------------------------------------------------
> ->   mpirun has exited due to process rank 0 with PID 29719 on
> ->   node quadmachine2 exiting without calling "finalize". This may
> ->   have caused other processes in the application to be
> ->   terminated by signals sent by mpirun (as reported here).
> ->
> -> 
> --------------------------------------------------------------------------
> ->   *** An error occurred in MPI_Barrier
> ->   *** after MPI was finalized
> ->   *** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)
> ->   [quadmachine3:29476] Abort after MPI_FINALIZE completed successfully;
> -> not able to guarantee that all other processes were killed!
> ->
> ->
> -> Commenting "dilatmx" runs fine through the first step and stops with
> ->
> ->    chkdilatmx: ERROR -
> ->    The new primitive vectors rprimd (an evolving quantity)
> ->    are too large with respect to the old rprimd and the accompanying
> -> dilatmx :
> ->    this large change of unit cell parameters is not allowed by the
> -> present value of dilatmx.
> ->    You need at least dilatmx=    1.000367E+00
> ->    Action : increase the input variable dilatmx.
> ->
> -> Running the same calculation with abinis works fine.
> ->
> -> Can somebody confirm this or comment on why structural optimization
> -> seems to be not possible in parallel mode?
> ->
> -> The system setup:
> -> 1. abinit 5.8.4p
> -> 2. Intel Core 2 Quad machines connected via GBit ethernet
> -> 3. Kubuntu 9.04, OpenMPI 1.3.3
> -> 4. Intel 11.1 compilers
> ->
> -> Thanks in advance.
> ->
> -> Kind regards,
> -> Marc
> ->
> -> --
> -> ------------------------------------------------------------------------
> -> Dipl.-Ing. Marc Saemann
> ->
> -> Universitaet Stuttgart
> -> Institut fuer Physikalische Elektronik ipe
> -> Pfaffenwaldring 47
> -> 70569 Stuttgart
> -> Germany
> ->
> -> room: 0.215
> ->
> -> phone: +49-711-685-67142
> -> fax:   +49-711-685-67138
> ->
> -> email: marc.saemann@ipe.uni-stuttgart.de
>

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