AMBER Archive (2003)

Subject: AMBER: input/output error

From: Dalmaris, John (john.dalmaris_at_imperial.ac.uk)
Date: Fri Oct 10 2003 - 11:32:15 CDT

Hello All,

I am running dynamics using DMSO solvent by applying belly to a small
peptide. It is running without any problem when at after 17000 steps it
stops writing in the out file.

There is the following error message:

Input/Output Error 173: Input/output error

   In Procedure: corpac
        At Line: 55

      Statement: Formatted WRITE
           Unit: 12
   Connected To: md_pept_DMSO_bellynew.crd
           Form: Formatted
         Access: Sequential
Records Read : 0
Records Written: 267809

Current I/O Buffer:

  20.924 23.656 18.163 22.578 22.881 17.952
                                                !

End of diagnostics

The input file is as follows:
 &cntrl
     imin=0, ntx=1, nmropt=1,
     ntwr=1000, ntwx=100,
     ntf=2, ntb=2, cut=12.0, ibelly=1,
     nstlim=100000, dt=0.001,
     temp0=300.0, tempi=0.0, ntt=1,
     ntp=1, taup=2.0, npscal=1,
     ntc=2,
 &end
 &wt
   type='TEMP0', istep1=0, istep2=10000,
                 value1=0.0, value2=300.0,
 &end
 &wt
   type='TEMP0', istep1=10001, istep2=100000,
                 value1=300.0, value2=300.0,
 &end
 &wt
   type='END',
 &end
 &rst
   iat=0,
 &end
#Hold the peptide fixed
RES 9 514
END
END

Does anyone know why data stopped rolling into the out file?
Thank you very much for your help

Best wishes,

John

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