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Hi all,<div><br></div><div>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.</div>
<div><br></div><div>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. </div><div><br></div><div>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:</div>
<div><br></div><div>from config.log</div><div>ld: -lmopac</div>
<div><br></div><div>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:</div>
<div><br></div>
<div><div>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 </div>
<div>/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x160): In function `e_rsle':</div><div>: undefined reference to `__ctype_b'</div><div>/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x21f): In function `e_rsle':</div>
<div>: undefined reference to `__ctype_b'</div><div>/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x296): In function `e_rsle':</div><div>: undefined reference to `__ctype_b'</div><div>/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x2d0): In function `e_rsle':</div>
<div>: undefined reference to `__ctype_b'</div><div>/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x8b2): In function `e_rsle':</div><div>: undefined reference to `__ctype_b'</div><div>/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0xb05): more undefined references to `__ctype_b' follow</div>
<div>make[3]: *** [grompp] Error 1</div><div>make[3]: Leaving directory `/path/to/gromacs-4.0.4/src/kernel'</div><div>make[2]: *** [all-recursive] Error 1</div><div>make[2]: Leaving directory `/path/to/gromacs-4.0.4/src'</div>
<div>make[1]: *** [all] Error 2</div><div>make[1]: Leaving directory `/path/to/gromacs-4.0.4/src'</div><div>make: *** [all-recursive] Error 1</div></div><div><br></div><div>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.</div>
<div><br></div><div>I figure that there is something simple that I have forgotten. </div><div><br></div><div>Thanks in advance!</div><div>Matthew</div></div></span>