Re: [AMBER-Developers] Trajectory Writes During Xmin

From: case <>
Date: Wed, 8 Aug 2012 09:04:11 -0400

On Tue, Aug 07, 2012, Daniel Roe wrote:
> There are a few issues in the code concerning trajectory writes during
> Xmin. Current behavior is that at least the first and last frames of a
> trajectory are always written irrespective of the ntwx flag. However,
> in the code the trajectory file is not opened when ntwx is 0, so when
> running lmod with ntwx=0 the trajectory file is always written to
> 'fort.12' if ioutfm=0 and a NetCDF error occurs if ioutfm=1. Should 1)
> xmin pay attention to the ntwx flag (that is, no trajectory write if
> set to 0), 2) should open_dump_files know about lmod, or 3) should
> lmod make its own amopen calls? My vote is for option 1 since that is
> the behavior most users would expect.

I agree that option 1, inside the xmin driver (not xmin itself), is the best


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Received on Wed Aug 08 2012 - 06:30:03 PDT
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