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.
-Dan
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
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Aug 07 2012 - 09:30:03 PDT
