[gmx-users] Re: gmx-users Digest, Vol 56, Issue 25

[ggroenh]

>

My mistake: remove the nsb.h from the qm_mopac.c

I moved qmmm webpage to wwwuser.gwdg.de/~ggroenh/qmmm.html

Best,

Gerrit





> Message: 3
> Date: Mon, 8 Dec 2008 08:13:02 -0800 (PST)
> From: Laercio Pol Fachin <laercio_pf at yahoo.com.br>
> Subject: [gmx-users] Dificulties compiling Gromacs 4.0.2 with MOPAC7
> 	QM/MM
> To: GROMACS Users <gmx-users at gromacs.org>
> Message-ID: <789892.51972.qm at web51512.mail.re2.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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=CCÂ Â  --mode=compile mpicc - 
> DHAVE_CONFIG_H -I. -I../../src -I/usr/include/libxml2 -I../../ 
> include -DGMXLIBDIR=\"/usr/local/gromacs/share/top\"Â Â  -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
> Â 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
> make[3]: ** [qm_mopac.lo] Erro 1
> make[3]: Saindo do diretório `/usr/local/gromacs-4.0.2/src/mdlib'
> 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
> ---
>
> I took a look at Gromacs Wiki, but what I found there couldn't clear  
> my doubts...
> Aditionally, I searched through the mailing lists and no reference  
> for it is given (also,
> http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/qmmm.html 
>  keeps giving me "page not found").
>
>
> Have I missed any important step? Or commited any stupid mistake?
> PS.: I have tried to run "make" before running configure without- 
> qmmm-mopac, so it should not be a MPI problem.
>
> Best regards,
> Laércio Pol-Fachin
> **********************************

--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://wwwuser.gwdg.de/~ggroenh/