[gmx-users] pre-compiled MacOS 3.3.2 gmx_sumi error

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Feb 20 18:25:00 CET 2009

Hi Dean,

That bug has been fixed for all later versions.


On Fri, Feb 20, 2009 at 6:16 PM, Dean Cuebas
<deancuebas at missouristate.edu> wrote:
> Dear users,
> I have the precompiled macosx 3.3.2 package, and I'm getting the following
> error during a PR mdrun:
> -------------------------------------------------------
> Program mdrun, VERSION 3.3.2
> Source code file: network.c, line: 437
> Routine should not have been called:
> gmx_sumi
> -------------------------------------------------------
> I see in the list archives that there is a bug in 3.3.2 that makes this
> happen.
> Can I fix this?  Or do I need to compile a newer version (that is supposedly
> fixed) in order to do any work?
> Also, the pre equilibration steps of the protein and protein in water/salt
> do not converge to anything near
> Fmax<1, which is what was stated in the tutorial that I am doing.
> Isn't the MacOSX precompiled binary only single precision, and what the heck
> good is that if nothing can converge??????
> Can someone please help me decide on a gmx package to install that will
> actually work so I can get through a single tutorial.
> (Sorry, but I've tried the drug/protein tutorial (trypsin) listed on the
> gromacs beginners site and that was a complete nightmare because it was so
> old.
> Then I finally decided to try the molecular modeling practical at
> http://nmr.chem.uu.nl/~tsjerk/course/molmod/md.html after finding that is
> was made Dec of 2008 and would therefore be "current", but unfortunately
> they used gmx 3.3.1 which does NOT have the bug I described above... dead in
> the water again!)
> Sorry for the rant, but I would love to sent down the right direction, so I
> can get some real work done.
> Thanks for any and all help!! (Sorry again for the rant.)
> Dean
> Dr. Dean Cuebas, Associate Professor of Chemistry
> deancuebas at missouristate.edu, Ph 417-836-8567 FAX 417-836-5507
> Dept. of Chemistry, Missouri State University
> Springfield, Missouri 65897
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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