[CP2K:4969] SE MD in CP2K

[bharat]

Hello Juerg,

I have run SE-MD simulation with PM3 method. I run NVT calculation for 5ps. 
I set up the input including your suggestions and whatever mention in your 
paper. I again have same problem. I started with PM3 optimized structure 
(The initial coordinates are used from 
http://pubs.acs.org/doi/abs/10.1021/jz401931f ). 

 I am missing some key controls in my input. Input file and movie of 
trajectory are found here 
https://drive.google.com/folderview?id=0B56PcAs22G9NVFFkWDBtbzU1c0k&usp=sharing
.
Thank you.
Sincerely,
Bharat Sharma

@SET CURR_I  01

#@SET SEED     1000
  &EXT_RESTART
  RESTART_FILE_NAME              ./wt_bk_PM301-1.restart
  &END EXT_RESTART
#
#&EXT_RESTART
# RESTART_DEFAULT  TRUE
# RESTART_FILE_NAME  wt_bk_AM101-1.restart  
# RESTART_COUNTERS  TRUE
# RESTART_POS  TRUE
# RESTART_VEL  TRUE
# RESTART_RANDOMG  TRUE
#&END EXT_RESTART

&GLOBAL
  PROGRAM_NAME                 CP2K
  PROJECT_NAME                 wt_bk_PM3${CURR_I}
  RUN_TYPE                     MD
#  SEED                         ${SEED}
  PREFERRED_FFT_LIBRARY        FFTW
# ECHO_INPUT                   YES
  PRINT_LEVEL                  LOW
  SAVE_MEM
&END GLOBAL

&MOTION
#  &PRINT
#    &FORCES
#      FORMAT XMOL
#    &END FORCES
#  &END PRINT
  &MD
    ENSEMBLE                   NVT
    STEPS                      10000
    TIMESTEP                   0.50
    TEMPERATURE                300   
    &THERMOSTAT
      TYPE                     NOSE
      REGION                   MASSIVE
      &NOSE
        LENGTH                 3
        YOSHIDA                3
        TIMECON                100
        MTS                    2
      &END NOSE
    &END THERMOSTAT
    &THERMAL_REGION
      &PRINT
        &TEMPERATURE
          &EACH
            MD                 1
          &END EACH
        &END TEMPERATURE
      &END PRINT
    &END THERMAL_REGION
    &PRINT
      &ENERGY
        &EACH
          MD                   1
        &END EACH
      &END ENERGY
    &END PRINT
  &END MD

  &PRINT
    &RESTART
      &EACH
        MD                     1
      &END EACH
    &END RESTART
    &RESTART_HISTORY           OFF
    &END RESTART_HISTORY

    &TRAJECTORY                LOW    
      FORMAT                   XYZ
      &EACH
        MD                     1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES                OFF
    &END VELOCITIES
    &FORCES
    &END FORCES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD QS

  &DFT
    &SCF
      SCF_GUESS                ATOMIC
      EPS_SCF                  1.0E-7
      MAX_SCF                  5000
      &OUTER_SCF
        MAX_SCF                5000
      &END OUTER_SCF
      &OT                      T
# Mingshun's scheme for PM6
        PRECONDITIONER         FULL_ALL
        MINIMIZER              DIIS
        N_DIIS                 9
      &END OT
      &PRINT
        &RESTART
          &EACH
            MD                 1
          &END EACH
        &END RESTART
        &RESTART_HISTORY       OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF

    &QS
      METHOD                   PM3
# My scheme
      EPS_DEFAULT              1.0E-12
      EXTRAPOLATION            ASPC
      EXTRAPOLATION_ORDER      3
      &SE
#         &PARAMETER
#         @INCLUDE PARAM
#        &END PARAMETER
         &COULOMB
           CUTOFF       12.0
           RC_RANGE      0.5
#          RC_TAPER      2
         &END COULOMB
         &SCREENING
           RC_RANGE      0.5
         &END SCREENING
         &LR_CORRECTION
           CUTOFF       6.0
           RC_RANGE     0.5
         &END LR_CORRECTION
         &EXCHANGE
          CUTOFF       8.0
          RC_RANGE     0.5
          &END EXCHANGE
      &END SE
    &END QS
    &MGRID
      COMMENSURATE
#      CUTOFF                   280
    &END MGRID
    &POISSON
      POISSON_SOLVER           PERIODIC
      PERIODIC                 XYZ
      &EWALD
        &MULTIPOLES
         MAX_MULTIPOLE_EXPANSION QUADRUPOLE
        &END MULTIPOLES
        EWALD_TYPE EWALD
        ALPHA               0.5
        GMAX                25
        RCUT                6.4
      &END EWALD
    &END POISSON

    &PRINT
      &E_DENSITY_CUBE
        &EACH
          MD                   1
        &END EACH
      &END E_DENSITY_CUBE
    &END PRINT
  &END DFT

  &SUBSYS
    &CELL
      ABC                      12.4138 12.4138 12.4138
      PERIODIC                 XYZ 
    &END CELL
     &COORD
----------------------------------------------
----------------------------------------------
----------------------------------------------
       &END COORD
  &END SUBSYS
&END FORCE_EVAL



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