Gerrit,<div><br></div><div>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. </div>
<div><br></div><div>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.</div>
<div><br></div><div>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. </div><div><br></div><div>Thanks for the suggestion!</div>
<div>Matthew</div><div><br><div class="gmail_quote">On Wed, Apr 8, 2009 at 11:45 PM, Gerrit Groenhof <span dir="ltr"><<a href="mailto:ggroenh@gwdg.de">ggroenh@gwdg.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Hi, <br>
it should suffice to set the LIBS prior to compiling.<br>
<br>
With what compiler was mopac7 compiled? <br>
I have thus far only been able to compile a working version with f2c/gcc.<br>
<br>
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.<br>
<br>
Anyway, after creating the library, I set LIBS '-lmopac -lf2c -lm', and configure creates working makefiles.<br>
<br>
Hope this helps.<br>
<br>
Gerrit<br>
<br>
<br>
Message: 3<br>
Date: Wed, 8 Apr 2009 16:24:34 -0700<br>
From: Matthew Lardy <<a href="http://lardy.ma" target="_blank">lardy.ma</a>@<a href="http://gmail.com" target="_blank">gmail.com</a>><br>
Subject: [gmx-users] Mopac7 / Gromacs 4.0.4 Issues<br>
To: <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br>
Message-ID:<br>
<<a href="mailto:12741c010904081624s46a146d3kbf3519f600594f2e@mail.gmail.com" target="_blank">12741c010904081624s46a146d3kbf3519f600594f2e@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi all,<br>
I have been playing with Mopac7 (both version 7 and the more recent Mopac<br>
7-1.10 release). I have compiled both Mopac and<br>
Gromacs independently without issue. But when I try to add -with-qmmm-mopac<br>
to my ./configure line, I am unable to compile and link them together.<br>
<br>
I have been looking at this for some time, and I have read the posts to this<br>
list. I have two issues that I think may be related.<br>
<br>
First, when I add the -lmopac to the LIBS environment variable, -DUSE_MOPAC<br>
to CPPFLAGS and -L/(Path to Mopac Libs) to LDFLAGS, I don't make it out of<br>
the configure alive:<br>
<br>
from config.log<br>
ld: -lmopac<br>
<br>
So, I added the lmopac information in to pkgconfig... Once again no dice<br>
with ./configure. So I then reset my environment and stepped through the<br>
configure. Now after removing the references to mopac in my environment,<br>
run the ./configure as I have done so previously, and then add the mopac<br>
environment variables by hand, I get the following errors:<br>
<br>
icc -O3 -tpp6 -axK -ip -w -funroll-all-loops -o grompp grompp.o<br>
-L/path/to/fftw-3.2.optim-thread/lib -L/vscrn/Packages/MopacOpt/lib<br>
./.libs/libgmxpreprocess.a ../mdlib/.libs/libmd.a<br>
/path/to/gromacs-4.0.4/src/gmxlib/.libs/libgmx.a ../gmxlib/.libs/libgmx.a<br>
-lnsl /path/to/fftw-3.2.optim-thread/lib/libfftw3f.a -lm -lmopac<br>
/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x160): In function<br>
`e_rsle':<br>
: undefined reference to `__ctype_b'<br>
/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x21f): In function<br>
`e_rsle':<br>
: undefined reference to `__ctype_b'<br>
/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x296): In function<br>
`e_rsle':<br>
: undefined reference to `__ctype_b'<br>
/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x2d0): In function<br>
`e_rsle':<br>
: undefined reference to `__ctype_b'<br>
/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0x8b2): In function<br>
`e_rsle':<br>
: undefined reference to `__ctype_b'<br>
/path/to/MopacOpt/lib/libmopac.a(lread.o)(.text+0xb05): more undefined<br>
references to `__ctype_b' follow<br>
make[3]: *** [grompp] Error 1<br>
make[3]: Leaving directory `/path/to/gromacs-4.0.4/src/kernel'<br>
make[2]: *** [all-recursive] Error 1<br>
make[2]: Leaving directory `/path/to/gromacs-4.0.4/src'<br>
make[1]: *** [all] Error 2<br>
make[1]: Leaving directory `/path/to/gromacs-4.0.4/src'<br>
make: *** [all-recursive] Error 1<br>
<br>
I should add that I have downloaded and used Gerrit's mopac library, as well<br>
as patched a clean version of Mopac7. No dice. Oh yeah, I have tried the<br>
GNU compilers as well. And, cleaned the application every time I have tried<br>
to rebuild.<br>
<br>
I figure that there is something simple that I have forgotten.<br>
<br>
Thanks in advance!<br>
Matthew<br>
<br>
<br>
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</blockquote></div><br></div>