Ok, but somehow these flags do not show up in the compilation output
(bit messy copy/paste):
mpicc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused
-funroll-all-loops -o grompp grompp.o ./.libs/libgmxpreprocess_mpi.a
../mdlib/.libs/libmd_mpi.a ../gmxlib/.libs/libgmx_mpi.a /usr/lib/libxml2.so -lz
-lnsl -lfftw3f -lm /usr/lib/libSM.so /usr/lib/libICE.so /usr/lib/libX11.so
/usr/lib/libxcb-xlib.so /usr/lib/libxcb.so /usr/lib/libXau.so
/usr/lib/libXdmcp.so -ldl
There should be a -lmopac somewhere then.
Try a make distclean, and reconfigure with the LIBS and LDFLAGS set.
GErrit
------------------------------
Message: 4
Date: Thu, 11 Dec 2008 07:54:59 -0800 (PST)
From: Laercio Pol Fachin <laercio...@yahoo.com.br>
Subject: [gmx-users] Re: Dificulties compiling Gromacs 4.0.2 with
MOPAC7 QM/MM
To: gmx-users@gromacs.org
Message-ID: <554128.85516...@web51510.mail.re2.yahoo.com>
Content-Type: text/plain; charset="utf-8"
Well...
The LDFLAGS and LIBS I have set manually:
LDFLAGS = /usr/local/mopac7-1.10/src/libmopac.a
LIBS = -lxml2 -lnsl -lfftw3f -lmopac -lm  -lSM -lICE -lX11
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/)?
Laércio
Message: 2
Date: Thu, 11 Dec 2008 14:51:34 +0100
From: Gerrit Groenhof <ggro...@gwdg.de>
Subject: [gmx-users] Re: Dificulties compiling Gromacs 4.0.2 with
MOPAC7 QM/MM, (Laercio Pol Fachin)
To: gmx-users@gromacs.org
Message-ID: <49411ae6.6020...@gwdg.de>
Content-Type: text/plain; charset=windows-1252; format=flowed
Today's Topics:
Well, I removed that line, and "make" gone further, but I
stopped in other error:
---
make[3]: Entrando no diretório
`/usr/local/gromacs-4.0.2/src/kernel'
/bin/sh ../../libtool --tag=CC  --mode=link mpicc -O3
-fomit-frame-pointer -finline-functions -Wall -Wno-unused -funroll-all-loopsÂ
 -o grompp grompp.o libgmxpreprocess_mpi.la ../mdlib/libmd_mpi.la
../gmxlib/libgmx_mpi.la -lxml2 -lnsl -lfftw3f -lm  -lSM -lICE -lX11
mpicc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused
-funroll-all-loops -o grompp grompp.o ./.libs/libgmxpreprocess_mpi.a
../mdlib/.libs/libmd_mpi.a ../gmxlib/.libs/libgmx_mpi.a /usr/lib/libxml2.so -lz
-lnsl -lfftw3f -lm /usr/lib/libSM.so /usr/lib/libICE.so /usr/lib/libX11.so
/usr/lib/libxcb-xlib.so /usr/lib/libxcb.so /usr/lib/libXau.so
/usr/lib/libXdmcp.so -ldl
../mdlib/.libs/libmd_mpi.a(qm_mopac.o): In function `call_mopac_SH':
qm_mopac.c:(.text+0x286): undefined reference to `domop_'
../mdlib/.libs/libmd_mpi.a(qm_mopac.o): In function `call_mopac':
qm_mopac.c:(.text+0x83a): undefined reference to `domop_'
../mdlib/.libs/libmd_mpi.a(qm_mopac.o): In function `init_mopac':
qm_mopac.c:(.text+0xc03): undefined reference to `domldt_'
collect2: ld returned 1 exit status
make[3]: ** [grompp] Erro 1
make[3]: Saindo do diretório `/usr/local/gromacs-4.0.2/src/kernel'
make[2]: ** [all-recursive] Erro 1
make[2]: Saindo do diretório `/usr/local/gromacs-4.0.2/src'
make[1]: ** [all] Erro 2
make[1]: Saindo do diretório `/usr/local/gromacs-4.0.2/src'
make: ** [all-recursive] Erro 1
---
Is there something I should do (better, I forgot to do)?
Did you use the gromacs adapted mopac sources? If not, please retreive
them from the website (below).
Alternatively, you seem to have forgotten to set the LIBS to -lmopac and
LDFLAGS to the location of the mopac library.
Gerrit
Thanks in advance,
Laércio
Message: 2
Date: Tue, 09 Dec 2008 12:26:57 +1100
From: Mark Abraham <mark.abra...@anu.edu.au>
Subject: Re: [gmx-users] Dificulties compiling Gromacs 4.0.2 with
MOPAC7 QM/MM
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Message-ID: <493dc961.4000...@anu.edu.au>
Content-Type: text/plain; charset=UTF-8; format=flowed
Laercio Pol Fachin wrote:
Dear GMX users:
I'm facing problems installing Gromacs 4.0.2 with mopac7 QM/MM.
I have downloaded MOPAC7 for SourceForge, as linked in previous mails,
and installed it. After, MPICH and fftw 3.0.1. So: "./configure
--enable-mpi --with-qmmm-mopac" runs O.K., but, during
"make":
(some shell indications in Portuguese):
---
make[3]: Entrando no diretório
`/usr/local/gromacs-4.0.2/src/mdlib'
/bin/sh ../../libtool --tag=CC --mode=compile mpicc -DHAVE_CONFIG_H
-I. -I../../src -I/usr/include/libxml2 -I../../include
-DGMXLIBDIR=\"/usr/local/gromacs/share/top\" -O3
-fomit-frame-pointer
-finline-functions -Wall-Wno-unused -funroll-all-loops -MT qm_mopac.lo
-MD -MP -MF .deps/qm_mopac.Tpo -c -o qm_mopac.lo qm_mopac.c
mpicc -DHAVE_CONFIG_H -I. -I../../src -I/usr/include/libxml2
-I../../include
-DGMXLIBDIR=\"/usr/local/gromacs/share/top\" -O3
-fomit-frame-pointer -finline-functions -Wall -Wno-unused
-funroll-all-loops -MT qm_mopac.lo -MD -MP -MF .deps/qm_mopac.Tpo -c
qm_mopac.c -o qm_mopac.o
qm_mopac.c:52:17: error: nsb.h: Arquivo ou diretório não
encontrado
My Portuguese is not so hot, but I figure this error translates as
"nsb.h: File or directory not found". That means what it says.
GROMACS
version 3.3.x had this file, version 4.x doesn't. I had a look at
qm_mopac.c and I don't think it was using any of the contents of
nsb.h,
so you should be safe to remove this line from qm_mopac.c. Do let us
know how you get on.
Mark
Veja quais são os assuntos do momento no Yahoo! +Buscados
http://br.maisbuscados.yahoo.com
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