using REFTRAJ

jadefox337 jadef... at gmail.com
Mon Jun 20 00:47:27 CEST 2011


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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