Hi,
Look at your restart files, they probably contain asterisks which means you
have overflows during restart writing.
You mat have to start with a different restart file.
Cheers.
Emmanuel.
On Sep 14, 2011 6:02 PM, "fatahiya" <fatahiyamohdtap.yahoo.com> wrote:
> Dear amber users,
>
> I have run the script of simulation and i got the message below. Can
anybody help about this problem, because i cannot continue my simulation
without the inpcrd file.
>
>>At line 2329 of file _ew_setup.f (unit = 9, file = 'md81a.rst')
> Fortran runtime error: Bad value during floating point read
>
> Unit 30 Error on OPEN:
md82.rst
>
> Unit 30 Error on OPEN:
md83.rst
>
> Unit 30 Error on OPEN:
md84.rst
>
> Unit 30 Error on OPEN:
md85.rst
>
> -the output file shows:
>
>>Amber 11 SANDER 2010
> -------------------------------------------------------
>
> | Run on 09/14/2011 at 11:09:38
> [-O]verwriting output
>
> File Assignments:
> | MDIN: md27.in
> | MDOUT:
md82.out
> |INPCRD:
md81a.rst
> | PARM:
1L2Y_3.prmtop
> |RESTRT:
md82.rst
> | REFC:
refc
> | MDVEL:
mdvel
> | MDEN:
mden
> | MDCRD:
md82.mdcrd
> |MDINFO:
mdinfo
> | MTMD:
mtmd
> |INPDIP:
inpdip
> |RSTDIP:
rstdip
>
> |INPTRA:
inptraj
> |
>
> Here is the input file:
>
> production stage:
1000ps
>
>
>
&cntrl
>
> imin =
0,
> irest =
1,
> ntx =
5,
> ntpr =
100,
> ntwx =
100,
> ntwr =
100,
> ntr =
0,
> nstlim =
500000,
> dt =
0.002,
> ntt =
1,
> tautp =
1.0,
> tempi =
300.0,
> temp0 =
300.0,
> ntb =
2,
> ntp =
1,
> pres0 =
1.0,
> taup =
1.0,
> ntc =
2,
> ntf =
2,
> cut =
8
>
/
>
>
--------------------------------------------------------------------------------
> 1. RESOURCE USE:
>
--------------------------------------------------------------------------------
>
> |
Flags:
> getting new box info from bottom of inpcrd
> | INFO: Old style inpcrd file read
>
> Thank you.
> -Fatahiya
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Wed Sep 14 2011 - 17:30:03 PDT
