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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Received on Fri Oct 10 2003 - 17:53:01 PDT
