Fwd: [gmx-users] Compiling MOPAC7/Gromacs3.3 --errors

[Dong YuHui]

You can try to use -lg2c when linking. The libmopac.a from the website 
of http://md.chem.rug.ml/~groenhof/qmmm/html is OK.
Have fun!

Yuhui Dong

On Sun, 5 Mar 2006, David van der Spoel wrote:

> YOLANDA SMALL wrote:
> > Hi David,
> > 
> > Do you know what may be going wrong in my posting below?
> 
> No, I'm sorry.
> 
> Why don't you use the pgf77 compiler for mopac?
> 
> Let's continue on the mailing list please.
> > 
> > Thanks,
> > Yolanda
> > ---------- Forwarded message ----------
> > Date: Sun, 05 Mar 2006 11:55:35 -0500
> > From: "YOLANDA SMALL" <yas102 at psu.edu>
> > To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> > Subject: [gmx-users] Compiling MOPAC7/Gromacs3.3 --errors
> > 
> > 
> > Hi all,
> > 
> > Has anyone experienced problems with the Portland Group Compilers when trying to
> > link Mopac7 to Gromacs 3.3?
> > 
> > These are the error messages that I get....
> > 
> > PGC-W-0114-More than one type specified (/usr/include/unistd.h: 189)
> > PGC-W-0143-Useless typedef declaration (no declarators present)
> > (/usr/include/unistd.h: 189)
> > PGC-S-0037-Syntax error: Recovery attempted by deleting ';' (./correl.h: 13)
> > PGC/x86 Linux/x86 5.2-4: compilation completed with severe errors
> > make[3]: *** [autocorr.lo] Error 1
> > make[3]: Leaving directory `/scr/ysmall/MOPAC_gromacs/gromacs-3.3/src/tools'
> > make[2]: *** [all-recursive] Error 1
> > make[2]: Leaving directory `/scr/ysmall/MOPAC_gromacs/gromacs-3.3/src'
> > make[1]: *** [all] Error 2
> > make[1]: Leaving directory `/scr/ysmall/MOPAC_gromacs/gromacs-3.3/src'
> > make: *** [all-recursive] Error 1
> > 
> > I used f2c to convert the mopac fortran code to c then I use pgcc to compile the
> > mopac code and build the libmopac.a library.  Then I configure gromacs with the
> > --with-qmmm-mopac option. After a series of fiddling and fixing various errors,
> > this the latest error that I don't know how to handle.
> > 
> > Any ideas on how I can overcome this problem?
> > 
> > Thanks,
> > Yolanda
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> > 
> 
> 
> -- 
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,  	75124 Uppsala, Sweden
> phone:	46 18 471 4205		fax: 46 18 511 755
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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