<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Well...<br><br>The LDFLAGS and LIBS I have set manually:<br><br>LDFLAGS = /usr/local/mopac7-1.10/src/libmopac.a<br>LIBS = -lxml2 -lnsl -lfftw3f -lmopac -lm -lSM -lICE -lX11<br><br>Probably, I might have confused the correct "gmxmop.f" and "dcart.f" place: should them stay in the MOPAC folder with files and objects (mopac7-1.10/src) or in LINUX folder with library files (usr/local/lib/)?<br><br>Laércio<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><pre>Message: 2<br>Date: Thu, 11 Dec 2008 14:51:34 +0100<br>From: Gerrit Groenhof <ggroenh@gwdg.de><br>Subject: [gmx-users] Re: Dificulties compiling Gromacs 4.0.2 with<br> MOPAC7 QM/MM, (Laercio Pol Fachin)<br>To: gmx-users@gromacs.org<br>Message-ID: <49411AE6.6020906@gwdg.de><br>Content-Type: text/plain; charset=windows-1252;
format=flowed<br><br><br>><br>><br>> Today's Topics:<br>><br>><br>> Well, I removed that line, and "make" gone further, but I<br>stopped in other error:<br>><br>> ---<br>> make[3]: Entrando no diretório<br>`/usr/local/gromacs-4.0.2/src/kernel'<br>> /bin/sh ../../libtool --tag=CC  --mode=link mpicc -O3<br>-fomit-frame-pointer -finline-functions -Wall -Wno-unused -funroll-all-loopsÂ<br> -o grompp grompp.o libgmxpreprocess_mpi.la ../mdlib/libmd_mpi.la<br>../gmxlib/libgmx_mpi.la -lxml2 -lnsl -lfftw3f -lm  -lSM -lICE -lX11<br>> mpicc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused<br>-funroll-all-loops -o grompp grompp.o ./.libs/libgmxpreprocess_mpi.a<br>../mdlib/.libs/libmd_mpi.a ../gmxlib/.libs/libgmx_mpi.a /usr/lib/libxml2.so -lz<br>-lnsl -lfftw3f -lm /usr/lib/libSM.so /usr/lib/libICE.so /usr/lib/libX11.so<br>/usr/lib/libxcb-xlib.so /usr/lib/libxcb.so
/usr/lib/libXau.so<br>/usr/lib/libXdmcp.so -ldl<br>> ../mdlib/.libs/libmd_mpi.a(qm_mopac.o): In function `call_mopac_SH':<br>> qm_mopac.c:(.text+0x286): undefined reference to `domop_'<br>> ../mdlib/.libs/libmd_mpi.a(qm_mopac.o): In function `call_mopac':<br>> qm_mopac.c:(.text+0x83a): undefined reference to `domop_'<br>> ../mdlib/.libs/libmd_mpi.a(qm_mopac.o): In function `init_mopac':<br>> qm_mopac.c:(.text+0xc03): undefined reference to `domldt_'<br>> collect2: ld returned 1 exit status<br>> make[3]: ** [grompp] Erro 1<br>> make[3]: Saindo do diretório `/usr/local/gromacs-4.0.2/src/kernel'<br>> make[2]: ** [all-recursive] Erro 1<br>> make[2]: Saindo do diretório `/usr/local/gromacs-4.0.2/src'<br>> make[1]: ** [all] Erro 2<br>> make[1]: Saindo do diretório `/usr/local/gromacs-4.0.2/src'<br>> make: ** [all-recursive] Erro 1<br>> ---<br>><br>> Is there something I should do (better, I forgot to
do)?<br>> <br>Did you use the gromacs adapted mopac sources? If not, please retreive <br>them from the website (below).<br><br>Alternatively, you seem to have forgotten to set the LIBS to -lmopac and <br>LDFLAGS to the location of the mopac library.<br><br>Gerrit<br><br><br>> Thanks in advance,<br>> Laércio<br>><br>><br>><br>> Message: 2<br>> Date: Tue, 09 Dec 2008 12:26:57 +1100<br>> From: Mark Abraham <Mark.Abraham@anu.edu.au><br>> Subject: Re: [gmx-users] Dificulties compiling Gromacs 4.0.2 with<br>> MOPAC7 QM/MM<br>> To: Discussion list for GROMACS users <gmx-users@gromacs.org><br>> Message-ID: <493DC961.4000808@anu.edu.au><br>> Content-Type: text/plain; charset=UTF-8; format=flowed<br>><br>> Laercio Pol Fachin wrote:<br>> <br>>> Dear GMX users:<br>>><br>>> I'm facing problems installing Gromacs 4.0.2 with mopac7 QM/MM.<br>>><br>>> I have
downloaded MOPAC7 for SourceForge, as linked in previous mails,<br><br>>> and installed it. After, MPICH and fftw 3.0.1. So: "./configure <br>>> --enable-mpi --with-qmmm-mopac" runs O.K., but, during<br>>> <br>> "make":<br>> <br>>> (some shell indications in Portuguese):<br>>> ---<br>>> make[3]: Entrando no diretório<br>`/usr/local/gromacs-4.0.2/src/mdlib'<br>>> /bin/sh ../../libtool --tag=CC --mode=compile mpicc -DHAVE_CONFIG_H <br>>> -I. -I../../src -I/usr/include/libxml2 -I../../include <br>>> -DGMXLIBDIR=\"/usr/local/gromacs/share/top\" -O3<br>>> <br>> -fomit-frame-pointer <br>> <br>>> -finline-functions -Wall-Wno-unused -funroll-all-loops -MT qm_mopac.lo<br><br>>> -MD -MP -MF .deps/qm_mopac.Tpo -c -o qm_mopac.lo qm_mopac.c<br>>> mpicc -DHAVE_CONFIG_H -I. -I../../src -I/usr/include/libxml2 <br>>> -I../../include<br>>>
<br>> -DGMXLIBDIR=\"/usr/local/gromacs/share/top\" -O3 <br>> <br>>> -fomit-frame-pointer -finline-functions -Wall -Wno-unused <br>>> -funroll-all-loops -MT qm_mopac.lo -MD -MP -MF .deps/qm_mopac.Tpo -c <br>>> qm_mopac.c -o qm_mopac.o<br>>> qm_mopac.c:52:17: error: nsb.h: Arquivo ou diretório não<br>encontrado<br>>> <br>><br>> My Portuguese is not so hot, but I figure this error translates as <br>> "nsb.h: File or directory not found". That means what it says.<br>> GROMACS <br>> version 3.3.x had this file, version 4.x doesn't. I had a look at <br>> qm_mopac.c and I don't think it was using any of the contents of<br>nsb.h, <br>> so you should be safe to remove this line from qm_mopac.c. Do let us <br>> know how you get on.<br>><br>> Mark<br></pre></blockquote></td></tr></table><br>
<hr size=1>Veja quais são os assuntos do momento no Yahoo! + Buscados: <a href="http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/">Top 10</a> - <a href="http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/celebridades/">Celebridades</a> - <a href="http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/m%C3%BAsica/">Música</a> - <a href="http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/esportes/">Esportes</a>