Re: [AMBER] error - during minimization in AMBER10

From: Imtiaz Shafiq <>
Date: Sat, 6 Mar 2010 04:06:13 +0000

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


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 -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
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