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 gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
