[AMBER] error - during minimization in AMBER10

From: kureeckal ramesh <kureeckalramesh.yahoo.co.in>
Date: Sat, 6 Mar 2010 09:24:13 +0530 (IST)

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 - 20:00:03 PST
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