[gmx-users] RE: Mark & Justin - grompp error for gmxtest-4.0.4 and 3.3.3 on new gromacs-4.0.5 install

Yirdaw, Robel Birru robel.b.yirdaw at Vanderbilt.Edu
Wed Dec 2 22:11:36 CET 2009

Thank you both for your reply.

So how did you guys verify and test gromacs on your machines?
Mark, from your response, test-set 4.0.4 is of no use?!  I have seen your
other posts but the problem here is far more basic than that.

If it happens that 4.0.4 is usable to some degree, there's still the issue
I brought up on my initial post - the script gives the grompp error.  Now
looking at the code I can see where the problem is:  subroutine gmx_test()
is called before double or single precision, or any of the options for
that matter, are determined in the for loop following the gmx_test() call.
 And so you end up with the "ERROR: Can not find grompp in your path...." 
again, regardless of whether or not you have provided any options -
besides without options it should respond with usage info which it
doesn't.  However, in test-set 3.3.2, this subroutine does not exist and
like I said in my previous post, it does run upto a certain point.  So,
correct me if I am wrong, but gmx_test() is out of place in versions 3.3.3
and 4.0.4.

Which takes me back to my question - how did you guys, or anyone else, do
your testing.  I thought of modifying the script to make it run but it
looks like it needs more than just moving that one line.  Also, I just
can't believe that this type of modification is expected on stuff
available for download on the site.

I mean, if this is really the case can one of the developers fix this and
put up a usable script.  And, again, would doing so make the test set
usable to some degree?


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