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

[Dean Cuebas]

Dear users,

I have the precompiled macosx 3.3.2 package, and I¹m 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.

Isn¹t 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 I¹ve 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 ³current², 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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