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

[David van der Spoel]

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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