[AMBER-Developers] Trajectory Writes During Xmin

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 7 Aug 2012 10:23:27 -0600

Hi All,

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.


PS - The test.lmod tests all fail - is this expected? (they aren't
being run anymore by default)

Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Aug 07 2012 - 09:30:03 PDT
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