[Pw_forum] cp + wannier dynamics ---> Segmentation fault

[Roberto Scipioni]

Dear all,


I am trying to run a CP MD with the code cp.x
with the option cp-wf.
I am running 48 water molecules with NOSE thermalised with 4 thermostats
(frequencies)


the input is :


------------------------
&control
    title = '  48 Waters ',
    calculation = 'cp-wf',  !  cp
    restart_mode = 'restart',               ! 'restart', from_scratch
    ndr = 222,
    ndw = 222,
    nstep  = 200,
    iprint = 100,
    isave = 1000
    tstress = .TRUE.,
    tprnfor = .TRUE.,
    dt    = 5.0d0,
    etot_conv_thr = 5.d-6,
    ekin_conv_thr = 5.d-5,
    forc_conv_thr = 5.d-4,
    prefix = 'h2o',
    pseudo_dir='/u/robechan/work/QUANTUM_EXPRESSO/espresso-4.2.1/pseudo/',
    outdir='/u/robechan/work/ICE_PROJECT/TEST_48H2O/TEST_WF/RESTART/tmp',
 /
 &system
    ibrav = 14,
    celldm(1) = 17.0075419,
    celldm(2) =  0.86602222,
    celldm(3) =  2.4400000,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = 0.0,
    nat = 144,
    ntyp = 2,
    nbnd = 192 ,
    ecutwfc = 70.0,
    ecfixed = 68.0,
    input_dft = 'PBE',
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    ortho_max = 40,
!    electron_dynamics = 'cg',
     electron_dynamics = 'verlet',
!     electron_velocities = 'zero', ! after first run remove
 /
&ions
    ion_dynamics = 'verlet',
!    ion_dynamics = 'none'
!    ion_dynamics = 'sd'
     ion_temperature = 'nose',
!    ion_velocities = 'zero',  ! after first run remove     
      nhpcl = 4
     fnosep = 12.0 24.0 36.0 48.0
!     fnosep = 35.0,
     tempw = 270.0
!    tranp(1) = .TRUE.,
!   tranp(2) = .TRUE.,
!   amprp(1) = 0.01
!   amprp(2) = 0.01
 /
 &wannier
  nsteps = 10,
!  wfsd = 3
 /
 &cell
    cell_dynamics = 'none',
    cell_velocities = 'zero',
 /
ATOMIC_SPECIES
 O  16.0d0   oxygen-pbe.UPF ! 16.0d0
 H  1.0079d0 hydrogen-pbe.UPF  !  1.0079d0
ATOMIC_POSITIONS (bohr)
   O    0.420884E+01  0.235900E+01  0.145438E-01
   H    0.577544E+01  0.326552E+01 -0.566406E+00
   H    0.425217E+01  0.240412E+01  0.191095E+01
  .....
  .....







--------------------------------------------------------------------------------


an I get in the output


----------------------------------------

...............
...............









................

 ------------------------DYNAMICS IN THE WANNIER
BASIS--------------------------
                              DYNAMICS PARAMETERS
 FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION            =  1500.0
 TIME STEP USED FOR DAMPED DYNAMICS                                = 
5.0000000
 DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 
0.3000000
 10 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
 AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO     FORT.24
 INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO 
/u/robechan/work/ICE_PROJECT/TEST_48H2O/TEST_WF/RESTART/tmp/h2o.spr
 WANNIER CENTERS WRITTEN TO                    
/u/robechan/work/ICE_PROJECT/TEST_48H2O/TEST_WF/RESTART/tmp/h2o.wfc
 SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
 -------------------------------------------------------------------------------

 IBRAV SELECTED: 14
 WANNIER SETUP : check G vectors and weights
inw = 1:   1   0   0   1.000000
inw = 2:   0   1   0   0.749994
inw = 3:   0   0   1   5.953600
inw = 4:   1   1   0   0.000000
inw = 5:   0   1   1   0.000000
inw = 6:   1   0   1   0.000000
 Translations to be done 6
 ibrav selected: 14

----------------------------------------------------


I get segmentation fault and a bunch of coredir directories

ANY INSIGHT ?


Thanks


RS