[gmx-users] QMMM/mopac install

[Justin A. Lemkul]

osmair oliveira wrote:
> Hi Justin,
> 
> Ok, now, I try to install without mpicc, but I have the error:
> 
> 
> cc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused 
> -funroll-all-loops -o ffscan ffscan.o glaasje.o gctio.o init_sh.o 
> ionize.o md.o genalg.o do_gct.o relax_sh.o repl_ex.o xutils.o 
> compute_io.o  -L/home/osmair/qmmm/pack-gromacs-3.3.3-meta/ 
> ../replica-methods/.libs/libreplica.a -L/usr/lib64 
> ../metalib/.libs/libmeta.a ../mdlib/.libs/libmd.a 
> ../gmxlib/.libs/libgmx.a -lnsl -lfftw3f -lm -lXm -lXt -lSM -lICE -lXext 
> -lXp -lX11
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function `call_mopac_SH':
> qm_mopac.c:(.text+0x311): undefined reference to `domop_'
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function `call_mopac':
> qm_mopac.c:(.text+0x996): undefined reference to `domop_'
> ../mdlib/.libs/libmd.a(qm_mopac.o): In function `init_mopac':
> qm_mopac.c:(.text+0xd6e): undefined reference to `domldt_'
> collect2: ld returned 1 exit status
> make[3]: *** [ffscan] Error 1
> make[3]: Leaving directory 
> `/home/osmair/qmmm/pack-gromacs-3.3.3-meta/src/kernel'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/home/osmair/qmmm/pack-gromacs-3.3.3-meta/src'
> make[1]: *** [all] Error 2
> make[1]: Leaving directory `/home/osmair/qmmm/pack-gromacs-3.3.3-meta/src'
> make: *** [all-recursive] Error 1
> 

Now that I look back at your original "configure" command:

./configure --enable-mpi --with-qmmm-mopac CPPFLAGS=-DUSE_MOPAC 
LDFLAGS=-L/home/osmair/qmmm/   -LD_LIBRARY_PATH=-lmopac

I think you have some problems.  First, the LD_LIBRARY_PATH (without the 
preceding - ) should point to a directory, not a flag (which, if you'll note, 
does not show up in the output you've posted).  Second, does the directory 
"/home/osmair/qmmm" contain the necessary libraries?  Or is it actually a 
subdirectory that you want to specify?

-Justin

> Osmair
> 
> 
>  > Date: Fri, 6 Feb 2009 13:18:28 -0500
>  > From: jalemkul at vt.edu
>  > To: gmx-users at gromacs.org
>  > Subject: Re: [gmx-users] QMMM/mopac install
>  >
>  >
>  >
>  > osmair oliveira wrote:
>  >
>  > > mpicc: No such file or directory
>  >
>  > It appears that you either don't have mpicc installed, or it is not 
> within your
>  > PATH.
>  >
>  > -Justin
>  >
>  > --
>  > ========================================
>  >
>  > Justin A. Lemkul
>  > Graduate Research Assistant
>  > Department of Biochemistry
>  > Virginia Tech
>  > Blacksburg, VA
>  > jalemkul[at]vt.edu | (540) 231-9080
>  > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>  >
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================