using REFTRAJ

[jadefox337]

Thank you.  That was the problem.

On Jun 20, 12:20 am, marcella Iannuzzi <marc... at pci.uzh.ch> wrote:
> Hi Madeleine,
>
> in order to use the REFTRAJ the run_type should be MD.
> In the input you sent is ENERGY_FORCE.
>
> Regards
> Marcella
>
> On 20 Jun 2011, at 00:47, jadefox337 wrote:
>
> > Dear All,
>
> > I am trying to use REFTRAJ to read an already generated trajectory.
> > My understanding was that by supplying the trajectory *pos-1.xyz,  the
> > new run would take in each conformation from the trajectory and would
> > compute the properties requested;  in this case starting from
> > conformer 1, every 10th to the last  (10000) - see MOTION/MD/REFTRAJ
> > section.  Instead, I only get the  first set of properties and the
> > program ends.  I am sure that I have an error in my input file OR I
> > made an improper assumption about how REFTRAJ works.
>
> > Can someone help ?  I am including here a sample input file.
>
> > Thanks much,
>
> > Madeleine
> > _____________________________
> > &GLOBAL
> >  PROJECT x_dmd300myh2o
> >  PREFERRED_FFT_LIBRARY FFTW
> >  RUN_TYPE  ENERGY_FORCE # ENERGY# MD ## GEO_OPT  ##
> >  PRINT_LEVEL LOW
> > &END GLOBAL
> > &FORCE_EVAL
> >  METHOD QS
> >  &DFT
> >      &QS
> >        EPS_DEFAULT 1.0E-12
> >        EXTRAPOLATION PS
> >        EXTRAPOLATION_ORDER 3
> >      &END QS
> >      CHARGE 0
> >      BASIS_SET_FILE_NAME ../../../BASIS_SET
> >      POTENTIAL_FILE_NAME ../../../POTENTIAL
> >      &EXTERNAL_POTENTIAL
> >          DX 1.00000000E-1     # controls speed of convergence
> >          ERROR_LIMIT 1.00000000E-12
> >          FUNCTION X*0.01
> >          STATIC T      # the only option available
> >      &END EXTERNAL_POTENTIAL
> >      &MGRID
> >          CUTOFF 300
> >      &END MGRID
> >      &POISSON
> >          POISSON_SOLVER MT
> >          &MT
> >               ALPHA 7.0
> >               REL_CUTOFF 2.0
> >          &END MT
> >          PERIODIC NONE #NONE #XY
> >       &END POISSON
> >       &SCF
> >          SCF_GUESS RESTART # ATOMIC # RESTART
> >            MAX_SCF 30
> >            EPS_SCF 1.0E-6
> >            &OT
> >                MINIMIZER DIIS
> >                PRECONDITIONER FULL_KINETIC
> >            &END OT
> >            &OUTER_SCF T
> >                MAX_SCF 10
> >                EPS_SCF 1.0E-6
> >            &END OUTER_SCF
> >        &END SCF
> >        &XC
> >            &XC_FUNCTIONAL BLYP
> >            &END XC_FUNCTIONAL
> >            &XC_GRID
> >                XC_SMOOTH_RHO NN10
> >                XC_DERIV SPLINE2_SMOOTH
> >            &END XC_GRID
> >        &END XC
> >    &PRINT
> >          &DERIVATIVES
> >             COMMON_ITERATION_LEVELS 10000
> >              &EACH
> >              &END EACH
> >             FILENAME ./x_deriv
> >          &END DERIVATIVES
> >      &END PRINT
> >      &LOCALIZE
> >        EPS_LOCALIZATION 0.000001
> >        METHOD JACOBI
> >      &END LOCALIZE
> >   &END DFT
> >   &SUBSYS
> >        &CELL
> >            ABC [angstrom] 12.0 12.0 12.0
> >            PERIODIC NONE
> >        &END CELL
> >        &COORD
> >            UNIT angstrom
> >             @INCLUDE 'first.xyz'
> >        &END COORD
> >    &KIND O
> >       BASIS_SET DZVP-GTH-BLYP
> >      POTENTIAL GTH-BLYP-q6
> >    &END KIND
> >  &END SUBSYS
> > &PRINT
> >    &FORCES
> >       FILENAME ./x_forces
> >       COMMON_ITERATION_LEVELS 10000
> >       &EACH
> >       &END EACH
> >    &END FORCES
> >  &END PRINT
> > &END FORCE_EVAL
> > &MOTION
> >    &MD
> >        ENSEMBLE REFTRAJ
> >    &REFTRAJ
> >           &MSD T
> >           &END MSD
> >            EVAL_ENERGY_FORCES T
> >        TRAJ_FILE_NAME dmd300myh2o-pos-1.xyz
> >        FIRST_SNAPSHOT 1
> >            STRIDE 10
> >        LAST_SNAPSHOT 10000
> >    &END REFTRAJ
> >        STEPS 10000
> >        &PRINT
> >            FORCE_LAST
> >        &END PRINT
> >    &END MD
> > &END MOTION
> > &EXT_RESTART
> > #  RESTART_FILE_NAME x_dmd300myh2o-1.restart
> >   RESTART_COUNTERS  T
> >   RESTART_POS  T
> >   RESTART_VEL  T
> >   RESTART_RANDOMG  T
> > &END
>
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