New variables in MD simulation

[tao liu]

Dear All,

I am interested in introducing some new variables in MD simulation to 
calculate the thermal conductivity of the material. Here is what I have 
done, but it seems something is wrong when I tried to read in these new 
variables
Could anyone tell me what's wrong please?
 
*in script  'input_cp2k_md.F' 

SUBROUTINE create_md_section(section,error)

The following lines are added

    logical  :: TC
    INTEGER  :: TCNS
    INTEGER  :: TCFD
    INTEGER  :: TCXP
    REAL(dp) :: TCSF
    integer  :: taow          !output

       taow=400

       CALL keyword_create(keyword, name="TC",&
            description="decide to run thermal conductivity calculation",&
            usage="TC LOGICAL",default_l_val=.FALSE., 
lone_keyword_l_val=.TRUE., error=error)
       CALL section_add_keyword(section,keyword,error=error)
       CALL keyword_release(keyword,error=error)

       CALL keyword_create(keyword,name="TCNS",&
            description="number of discrete sections",usage="TCNS 16",&
            default_i_val=16,error=error)
       CALL section_add_keyword(section,keyword,error=error)
       CALL keyword_release(keyword,error=error)

       CALL keyword_create(keyword, name="TCFD",&
            description=" flux direction",&
            usage="TCFD 3", default_i_val=3,error=error)
       CALL section_add_keyword(section,keyword,error=error)
       CALL keyword_release(keyword,error=error)

       CALL keyword_create(keyword, name="TCXP",&
            description="exchange period (time-steps)",&
            usage="TCXP 50", default_i_val=50,error=error)
       CALL section_add_keyword(section,keyword,error=error)
       CALL keyword_release(keyword,error=error)

       CALL keyword_create(keyword, name="TCSF",&
            description="start of first section (in fraction)",&
            usage="TCSF 0.0", default_r_val=0.0_dp,error=error)
       CALL section_add_keyword(section,keyword,error=error)
       CALL keyword_release(keyword,error=error)

    CALL 
open_file(file_name='TCinput',file_status="UNKNOWN",file_action="WRITE",unit_number=taow)
          WRITE (taow,*) 'TC ',TC
          WRITE (taow,*) 'TCNS ',TCNS
          WRITE (taow,*) 'TCFD ',TCFD
          WRITE (taow,*) 'TCXP ',TCXP
          WRITE (taow,*) 'TCSF ',TCSF
    CALL close_file(unit_number=taow)


*CP2K input file

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 1
    TIMESTEP 1
    TEMPERATURE 300.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 100.0
        MTS 2
      &END NOSE
    &END
    TC .TRUE.
    TCNS 16
    TCFD 3
    TCXP 1
    TCSF 0.0
  &END MD
&END MOTION


In the new file 'TCinput', I expect the same values as in the input file, 
but it shows that

 TC         T
 TCNS    538976288
 TCFD    538976288
 TCXP           63
 TCSF    0.0000000000000000


Thanks.


Regards,
Tao
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