Re: [AMBER] bad data error in sander run

From: Mary Varughese <maryvj1985.gmail.com>
Date: Wed, 4 May 2016 17:41:09 +0530

Sir,



I was running the work in batch in a testfile. The error comes as below
during the heating phase:



./test

bad data for namelist object ntc

bad data for namelist object ntr

bad data for namelist object ntr



The input for that heating step are:



*md2.in <http://md2.in>:*

cgc_gens: 50 ps MD with res on comlex 10 kcal, at const volume


 &cntrl


  imin = 0,


  irest = 1,


  ntx = 5,


  ntb = 1,

  cut = 10,


  ntr = 1,


  ntc = 2,


  ntf = 2,


  tempi = 150.00,

  temp0 = 300.0,


  ntt = 3,


  gamma_ln = 1,

  nstlim = 25000, dt = 0.002,


  ntpr = 500, ntwx = 500, ntwr = 500,


  nmropt = 1,


 /


 &wt


  type = 'TEMP0', istep1 = 1, istep2 =25000, value1 = 150.00, value2 =
300.0,

 /

 &wt


  type='END'


 /





Group Input for restrained atoms


10.0


RES 1 21


END


END





*md3.in <http://md3.in>: *

50ps MD with res on complex 5 kcal, at const pressure


 &cntrl


  imin = 0,


  irest = 1,


  ntx = 5,


  ntb = 1,

  cut = 10,


  ntr =lut 1,


  ntc = 2,


  ntf = 2,


  tempi = 300.0,

  temp0 = 300.0,


  ntt = 3,


  gamma_ln = 1,

  nstlim = 25000, dt = 0.002,


  ntpr = 500, ntwx = 500, ntwr = 500,


  nmropt = 1,


 /


 &wt


  type = 'TEMP0', istep1 = 1, istep2 =1000, value1 = 300.0, value2 = 300.0,


 /

 &wt

  type = 'TEMP0', istep1 = 1001, istep2 = 25000, value1 = 300.0, value2 =
300.0,

 /


 &wt


  type='END'


 /





Group Input for restrained atoms


5.0


RES 1 21


END


END





*md4.in <http://md4.in>*



50ps MD with res on complex 2.5 kcal constant pressure

 &cntrl

  imin = 0,

  irest = 1,

  ntx = 5,

  ntb = 2, ntp = 1, pres0 = 1.0,

  cut = 10,

  ntr = 1,

  ntc = 2,

  ntf = 2,

  tempi = 300.0,

  temp0 = 300.0,

  ntt = 3,

  gamma_ln = 1,

  nstlim = 25000, dt = 0.002,

  ntpr = 500, ntwx = 500, ntwr = 1000,

  nmropt = 1,

 /

 &wt

  type = 'TEMP0', istep1 = 1, istep2 =25000, value1 = 300.0, value2 =
300.0,

 /

 &wt

  type='END'

 /



Group Input for restrained atoms

2.5

RES 1 21

END

END





But the work was not interrupted.

I am attaching herewith, the .out files of these three steps. I didn't see
any error there. I stopped the work at 4.out. so 4.out is an incomplete
file.



Thanking you all

for the immediate response


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber


Received on Wed May 04 2016 - 05:30:03 PDT
Custom Search