[gmx-users] Re: Dificulties compiling Gromacs 4.0.2 with MOPAC7 QM/MM

[Laercio Pol Fachin]

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 <ggroenh at gwdg.de>
Subject: [gmx-users] Re: Dificulties compiling Gromacs 4.0.2 with
	MOPAC7 QM/MM, (Laercio Pol Fachin)
To: gmx-users at gromacs.org
Message-ID: <49411AE6.6020906 at 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.Abraham at 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 at gromacs.org>
> Message-ID: <493DC961.4000808 at 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



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