Dear Ramesh,
This may not answer your question, but I am asking out of curiosity that you are using -np 18 i mean 18 processors. Should not it be to processors equal to Power of 2 for sander.MPI
Regards
Imtiaz
On 6 Mar 2010, at 03:54, kureeckal ramesh wrote:
> Hi AMBER users,
>
> I was successful in completing the TrpCage tutorial using AMBER 10 (running in cluster) and was also able to complete the MD analysis for the same.
> Now, I have started working with my sample protein ( ab-initio prediction) and was able to complete only upto heating stage. In the production stage (comprising a total of 10 stages with 5 ns / stage; i. e total of 50 ns simulation), the program got "TERMINATED" after the completion of 1st stage. AT the begining of the 2nd stage, following error is reported:
>
> -----------------------------------------------------------------------------------------------------------
> mpirun -np 18 /usr/local/amber10/exe/sander.MPI -O -i equil.in -p FT.prmtop -c
> equil1.rst -r equil2.rst -o equil2.out -x equil2.mdcrd
> At line 237 of file _getcor.f
> Fortran runtime error: Bad value during floating point read
> ---------------------------------------------------------------------------------------------------------------
>
> I request you to kindly guide me in overcoming this problem
>
>
> With the best of regards
> Ramesh K V
>
>
>
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Received on Fri Mar 05 2010 - 20:30:02 PST
