On 30/12/2010 4:36 AM, Justin A. Lemkul wrote:
chris.ne...@utoronto.ca wrote:
Strongly disagreed. I use maxwarn all the time. If it was a hidden
option, how would I have ever known about it? Further, if it was a
hidden option, then developers would need to be very careful about
throwing warnings only in the most dire situations because the
general user would not know how to circumvent them. This is also not
optimal.
There are many things that one is capable of doing with gromacs that
are incorrect (e.g. coupling ions to their own temperature coupling
group). But there is no need to make all of these things hidden
options. As you stated, there are lots of things in gromacs that
really should not be used unless one knows the exact consequences of
doing so.
I still think allowing users to blindly override a fatal error with a
simple command line argument is potentially dangerous, but perhaps
only to the person doing it. I agree that -maxwarn can be
advantageous, but in the rare cases where one might need to use it,
that's what this list is for. There is already a distinction between
"notes" and "warnings," based upon severity. Most problems with the
input file are classified as "notes," I believe.
Perhaps there is a solution short of completely removing the option
from view (although I'm still OK with that). I have already updated
the wiki with the following:
http://www.gromacs.org/Documentation/Errors#XXX_non-matching_atom_names
Please feel free to modify as you feel would be useful.
Maybe there should be some additional error information printed when
this comes up, like an obvious message of "Please check the order of
your topology relative to your coordinate file" in conjunction with
what is already printed. Or, perhaps more generically, if a fatal
error is triggered, the user should be advised that the problem may be
severe enough that -maxwarn should not be employed.
I agree that Gromacs shouldn't attempt to supplant the users' own
sense of logic, but I don't feel like informative error messages (at
the very least) seek to do this.
Perhaps -maxwarn could stay as it is, and when it is used, a fairly
aggressive NOTE is printed at the bottom of the grompp output observes
that n things were suppressed and that unless you know exactly how and
why they arose, and thus why they can be ignored, the use of -maxwarn
can be merely delaying the appearance of a related serious problem.
Mark
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