AMBER Archive (2002)

Subject: Re: trajectory file limit???

From: Pratul Agarwal (pratulka_at_rocketmail.com)
Date: Thu Aug 15 2002 - 16:12:35 CDT

--- Vlad Cojocaru <Vlad.Cojocaru_at_mpi-bpc.mpg.de> wrote:
> Is there a limit of the output trajectory file from an MD run using
> sander. I ran an MD and I got the error message that the program was
> terminated because the crd output file was too large?? If yes would
> you please tell me that threshold?

The file size limit on 32-bit operating system is close to 2 GB.

For long MD runs, I have been using following tricks:
1. Storing only a part of the system (keyword NTWPRT)
2. Printing coordinates less frequently (keyword NTWX)
3. Using a shell script to run a chain of MD runs.

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