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[David Tompsett <dat36@cam.ac.uk>]

Thanks PMA for the suggestion, but when I look in the error files for 
each node they are empty.

Do you have any other suggestions as to how I might find the error.

Best,
David.

Anglade Pierre-Matthieu wrote:
> Hi,
>
> When you run in parallel, every process opens its own log file and
> sometime that's where you will find the error messages. Have you had a
> look at those log files ?
>
> regards
>
> PMA
>
> On Wed, Oct 29, 2008 at 12:10 PM,  <dat36@cam.ac.uk> wrote:
>   
> > Dear All,
> >             I am trying to calculate the phonon frequencies at Gamma for my
> > metallic system using the prescription of the Response Function Tutorial 1 by
> > calculating the dynamical matrix at Gamma.
> >
> > I have calculated the input ground state wavefunctions with the input file:
> > # Computation of the ground state WFK for input into rf calcs.
> > # First, a SCF density computation.
> >
> > ndtset 1
> >
> > #Dataset 1 : usual self-consistent calculation
> > kptopt1 1          # Option for the automatic generation of k points,
> >                   # taking into account the symmetry
> > #Definition of the k-point grid
> > kptrlatt -4  4  4      # In cartesian coordinates, this grid is simple cubic,
> > and
> >          4 -4  4      # actually corresponds to the so-called 8x8x8
> > Monkhorst-Pack grid.
> >          4  4 -4      # It might as well be obtained through the use of
> >                       # ngkpt, nshiftk and shiftk .
> >
> > prtden1  1         # Print the density, for use by dataset 2
> > toldfe1  1.0d-8
> >
> > #Definition of the unit cell
> > acell 3*1.8897        # This is equivalent to   1 Angstrom each
> > rprim
> >        5.137609105410803      -2.966200000000002       0.000000000000000
> >        0.000000000000000       5.932400000000000       0.000000000000000
> >        0.000000000000000       0.000000000000000       6.410500000000000
> >
> >
> > #Definition of the atom types
> > ntypat 3          # There is only one type of atom
> > znucl 8 47 82          # The keyword "znucl" refers to the atomic number of 
> > the
> >
> >                  # possible type(s) of atom. The pseudopotential(s)
> >                  # mentioned in the "files" file must correspond
> >                  # to the type(s) of atom. Here, the only type is Silicon.
> >
> >
> > #Definition of the atoms
> > natom 13           # There are two atoms
> > typat 1 1 1 1 1 1 2 2 2 2 2 3 3       # They both are of type 1, that is,
> > Silicon.
> > xred              # This keyword indicate that the location of the atoms
> >                  # will follow, one triplet of number for each atom
> >  # Triplet giving the REDUCED coordinate of atom 1.
> >  # Triplet giving the REDUCED coordinate of atom 2.
> >    0.6222000122070313   0.0000000000000001   0.6888999938964855
> >   -0.0000000000000001   0.6222000122070313   0.6888999938964855
> >   -0.6222000122070311  -0.6222000122070314   0.6888999938964854
> >   -0.0000000000000001  -0.6222000122070314  -0.6888999938964855
> >   -0.6222000122070311   0.0000000000000001  -0.6888999938964855
> >    0.6222000122070313   0.6222000122070313  -0.6888999938964854
> >    0.0000000000000000   0.0000000000000000   0.2413000017404568
> >    0.0000000000000000   0.0000000000000000  -0.2413000017404568
> >    0.5000000000000000  -0.0000000000000000   0.0000000000000000
> >    0.0000000000000000   0.5000000000000001   0.0000000000000000
> >   -0.5000000000000000  -0.5000000000000001  -0.0000000000000000
> >    0.6666666666666667   0.3333333333333334   0.5000000000000001
> >   -0.6666666666666667  -0.3333333333333334  -0.5000000000000001
> > #Definition of the planewave basis set
> > ecut 100.0         # Maximal kinetic energy cut-off, in Hartree
> > nband 70
> > #Definition of the SCF procedure
> > nstep 100          # Maximal number of SCF cycles
> >       # Although this is not mandatory, it is worth to
> >                  # precondition the SCF cycle. The model dielectric
> >                  # function used as the standard preconditioner
> >                  # is described in the "dielng" input variable section.
> >                  # Here, we follow the prescription for bulk silicon.
> > occopt 7
> > tsmear 0.007
> > ---------------------------------------------------------------------------------------------
> >
> > Then the response function calculation with the input:
> > # Crystalline Ag5Pb2O6: computation of the dynamical matrix at Gamma
> > #
> >
> > #Response-function calculation, with q=0
> >  rfphon   1            # Will consider phonon-type perturbation
> >  rfatpol   1 13          # All the atoms will be displaced
> >   rfdir   1 1 1        # Along all reduced coordinate axis
> >    nqpt   1            # One wavevector is to be considered
> >     qpt   0 0 0        # This wavevector is q=0 (Gamma)
> >  kptopt   2            # Automatic generation of k points, taking
> >                        # into account the time-reversal symmetry only
> >  tolvrs   1.0d-8       # SCF stopping criterion
> >    iscf   5            # Self-consistent calculation, using algorithm 5
> >  irdwfk   1            # Read the ground-state wavefunctions
> >
> >
> > #######################################################################
> > #Common input variables
> >
> > #Definition of the unit cell
> > acell 3*1.8897        # This is equivalent to   1 Angstrom each
> > rprim
> >        5.137609105410803      -2.966200000000002       0.000000000000000
> >        0.000000000000000       5.932400000000000       0.000000000000000
> >        0.000000000000000       0.000000000000000       6.410500000000000
> >
> >
> > #Definition of the atom types
> > ntypat 3          # There is only one type of atom
> > znucl 8 47 82          # The keyword "znucl" refers to the atomic number of 
> > the
> >
> >                  # possible type(s) of atom. The pseudopotential(s)
> >                  # mentioned in the "files" file must correspond
> >                  # to the type(s) of atom. Here, the only type is Silicon.
> >
> >
> > #Definition of the atoms
> > natom 13           # There are two atoms
> > typat 1 1 1 1 1 1 2 2 2 2 2 3 3       # They both are of type 1, that is,
> > Silicon.
> > xred              # This keyword indicate that the location of the atoms
> >                  # will follow, one triplet of number for each atom
> >  # Triplet giving the REDUCED coordinate of atom 1.
> >  # Triplet giving the REDUCED coordinate of atom 2.
> >    0.6222000122070313   0.0000000000000001   0.6888999938964855
> >   -0.0000000000000001   0.6222000122070313   0.6888999938964855
> >   -0.6222000122070311  -0.6222000122070314   0.6888999938964854
> >   -0.0000000000000001  -0.6222000122070314  -0.6888999938964855
> >   -0.6222000122070311   0.0000000000000001  -0.6888999938964855
> >    0.6222000122070313   0.6222000122070313  -0.6888999938964854
> >    0.0000000000000000   0.0000000000000000   0.2413000017404568
> >    0.0000000000000000   0.0000000000000000  -0.2413000017404568
> >    0.5000000000000000  -0.0000000000000000   0.0000000000000000
> >    0.0000000000000000   0.5000000000000001   0.0000000000000000
> >   -0.5000000000000000  -0.5000000000000001  -0.0000000000000000
> >    0.6666666666666667   0.3333333333333334   0.5000000000000001
> >   -0.6666666666666667  -0.3333333333333334  -0.5000000000000001
> > #Definition of the planewave basis set
> > ecut 100.0         # Maximal kinetic energy cut-off, in Hartree
> > diemac 1000000
> >
> > #Definition of the SCF procedure
> > nstep 100          # Maximal number of SCF cycles
> >       # Although this is not mandatory, it is worth to
> >                  # precondition the SCF cycle. The model dielectric
> >                  # function used as the standard preconditioner
> >                  # is described in the "dielng" input variable section.
> >                  # Here, we follow the prescription for bulk silicon.
> > occopt 7
> > tsmear 0.007
> >
> > #Definition of the k-point grid
> > kptrlatt -4  4  4      # In cartesian coordinates, this grid is simple cubic,
> > and
> >          4 -4  4      # actually corresponds to the so-called 8x8x8
> > Monkhorst-Pack grid.
> >          4  4 -4      # It might as well be obtained through the use of
> >                       # ngkpt, nshiftk and shiftk .
> >
> > #Gives the number of band, explicitely (do not take the default)
> > nband  70               # For an insulator (if described correctly as an
> > insulator
> >                       # by DFT), there is no need to include conduction bands
> >                       # in response-function calculations
> >
> > #Exchange-correlation functional
> > ixc 1             # LDA Teter Pade parametrization
> > ---------------------------------------------------------------------------------------------
> >
> >
> > But, when I run this code it fails when it reaches the calculation of the 
> > first
> > perturbation. The end of the output file looks like:
> > -inwffil : will read wavefunctions from disk file trf1_100Ha_WFK
> > -P-0000 - newkpt: read input wf with ikpt,npw=   1   62947, make ikpt,npw=   1
> >  62947
> >
> >
> >  ==>  initialize data related to q vector <==
> >
> >  The list of irreducible perturbations for this q vector is:
> >    1)    idir= 1    ipert=   1
> >    2)    idir= 2    ipert=   1
> >    3)    idir= 3    ipert=   1
> >    4)    idir= 1    ipert=   7
> >    5)    idir= 3    ipert=   7
> >    6)    idir= 1    ipert=   9
> >    7)    idir= 2    ipert=   9
> >    8)    idir= 3    ipert=   9
> >    9)    idir= 1    ipert=  12
> >   10)    idir= 3    ipert=  12
> >
> > ================================================================================
> >
> >  The perturbation idir=   1  ipert=   2 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=   2 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=   2 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   1  ipert=   3 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=   3 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=   3 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   1  ipert=   4 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=   4 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=   4 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   1  ipert=   5 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=   5 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=   5 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   1  ipert=   6 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=   6 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=   6 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=   7 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   1  ipert=   8 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=   8 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=   8 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   1  ipert=  10 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=  10 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=  10 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   1  ipert=  11 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=  11 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=  11 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=  12 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   1  ipert=  13 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   2  ipert=  13 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> >  The perturbation idir=   3  ipert=  13 is
> >  symmetric of a previously calculated perturbation.
> >  So, its SCF calculation is not needed.
> >
> >
> > --------------------------------------------------------------------------------
> >  Perturbation wavevector (in red.coord.)   0.000000  0.000000  0.000000
> >  Perturbation : displacement of atom   1   along direction   1
> >  Found     2 symmetries that leave the perturbation invariant.
> >  symkpt : the number of k-points, thanks to the symmetries,
> >  is reduced to   106 .
> >
> >
> >
> >
> >
> >
> > The stderr has:
> > mpiexec: Warning: tasks 0-127 exited with status 1.
> >
> > Can anyone tell me what may be wrong?
> >
> > Thank you,
> > David.
> >
> >     
>
>
>
>   

--
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 337351
http://www-qm.phy.cam.ac.uk/