AMBER Archive (2003)

Subject: Binary output switch (IOUTFM=1) broken in sander? (AMBER7)

From: John D. Chodera (jchodera_at_ugcs.caltech.edu)
Date: Sun Feb 23 2003 - 22:49:56 CST

In attempting to use the binary coordinate and energy set output flag in
sander (IOUTFM=1), I receive the following error:

sfe: formatted io not allowed
apparent state: unit 12 named md.trj
lately writing sequential formatted external IO
Abort

A bit of tinkering shows that sander actually dies in the MDENG subroutine
in dynlib.f, and this subroutine appears to contain no facility for
writing unformatted output, even though OUTOPN will open the energy
archive file for unformatted output if IOUTFM=1.

I suspect that this is not an oft-used option, so perhaps this was a
simple oversight in the latest revision of sander? Or perhaps there is a
combination of switches that causes this to work properly?

Cheers,

- John 

-- 
John Chodera <jchodera_at_ugcs.caltech.edu>  | Mobile    : 415 867-7384
Graduate Group in Biophysics, Dill lab    | Lab phone : 415 476-8910
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