Gerrit, First, I realized that it didn't complete my thought about why the ./configure fails. ld is simply unable to find the -lmopac library. It seems that I have gotten around that by adding the mopac information into pkgconfig directory (by way of creating a .pc file and placing it into the /usr/lib/pkgconfig directory.
Back to the real problem... So I have turned away from using the intel compilers, to eliminate that as a variable. Fortunately I have f2c already installed, so that isn't a problem. I modified the LIBS variable in the Makefile to match your line. Still I get the same error. I was hopeful that I would get Mopac to merge with Gromacs, as the Gaussian merger looked even more painful. But I think that I am done looking at getting Mopac in. Thanks for the suggestion! Matthew On Wed, Apr 8, 2009 at 11:45 PM, Gerrit Groenhof <[email protected]> wrote: > Hi, > it should suffice to set the LIBS prior to compiling. > > With what compiler was mopac7 compiled? > I have thus far only been able to compile a working version with f2c/gcc. > > Not optimal. Using the intel fortran compiler, I also get a running mopac, > but the results are not correct and I don't know why. > > Anyway, after creating the library, I set LIBS '-lmopac -lf2c -lm', and > configure creates working makefiles. > > Hope this helps. > > Gerrit > > > Message: 3 > Date: Wed, 8 Apr 2009 16:24:34 -0700 > From: Matthew Lardy <[email protected]> > Subject: [gmx-users] Mopac7 / Gromacs 4.0.4 Issues > To: [email protected] > Message-ID: > <[email protected]> > Content-Type: text/plain; charset="iso-8859-1" > > Hi all, > I have been playing with Mopac7 (both version 7 and the more recent Mopac > 7-1.10 release). I have compiled both Mopac and > Gromacs independently without issue. But when I try to add > -with-qmmm-mopac > to my ./configure line, I am unable to compile and link them together. > > I have been looking at this for some time, and I have read the posts to > this > list. I have two issues that I think may be related. > > First, when I add the -lmopac to the LIBS environment variable, -DUSE_MOPAC > to CPPFLAGS and -L/(Path to Mopac Libs) to LDFLAGS, I don't make it out of > the configure alive: > > from config.log > ld: -lmopac > > So, I added the lmopac information in to pkgconfig... Once again no dice > with ./configure. So I then reset my environment and stepped through the > configure. Now after removing the references to mopac in my environment, > run the ./configure as I have done so previously, and then add the mopac > environment variables by hand, I get the following errors: > > icc -O3 -tpp6 -axK -ip -w -funroll-all-loops -o grompp grompp.o > -L/path/to/fftw-3.2.optim-thread/lib -L/vscrn/Packages/MopacOpt/lib > ./.libs/libgmxpreprocess.a ../mdlib/.libs/libmd.a > /path/to/gromacs-4.0.4/src/gmxlib/.libs/libgmx.a ../gmxlib/.libs/libgmx.a > -lnsl /path/to/fftw-3.2.optim-thread/lib/libfftw3f.a -lm -lmopac > /path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x160): In function > `e_rsle': > : undefined reference to `__ctype_b' > /path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x21f): In function > `e_rsle': > : undefined reference to `__ctype_b' > /path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x296): In function > `e_rsle': > : undefined reference to `__ctype_b' > /path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x2d0): In function > `e_rsle': > : undefined reference to `__ctype_b' > /path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x8b2): In function > `e_rsle': > : undefined reference to `__ctype_b' > /path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0xb05): more undefined > references to `__ctype_b' follow > make[3]: *** [grompp] Error 1 > make[3]: Leaving directory `/path/to/gromacs-4.0.4/src/kernel' > make[2]: *** [all-recursive] Error 1 > make[2]: Leaving directory `/path/to/gromacs-4.0.4/src' > make[1]: *** [all] Error 2 > make[1]: Leaving directory `/path/to/gromacs-4.0.4/src' > make: *** [all-recursive] Error 1 > > I should add that I have downloaded and used Gerrit's mopac library, as > well > as patched a clean version of Mopac7. No dice. Oh yeah, I have tried the > GNU compilers as well. And, cleaned the application every time I have > tried > to rebuild. > > I figure that there is something simple that I have forgotten. > > Thanks in advance! > Matthew > > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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