[gmx-users] Gromacs + Mopac error

Javier Cerezo jcb1 at um.es
Tue Jan 8 09:59:31 CET 2013


The problem is that in your first try the gaussian interface is being 
used, while in the second the orca interface is used.

The first try should have used the mopac interface but it apparently 
ignored it, the reason why must be written in the configure output. 
Could you show the last lines of such output? or clean the installation 
directory and try again configure (using the options you mentioned 
first, or you can add both --withoiut-qmmm-gaussian --with-qmmm-mopac) + 
make + make install and provide the last lines of each output?


El 07/01/13 19:03, raul arias escribió:
> I'm trying to compile Gromacs with mopac using the instructions in the tutorial
> (the compilation of mopac was made with gfortran since f77 gave me error)
> ./configure --prefix=/home/raul/gromacs_mopac LIBS=-lmopac LDFLAGS="-L/home/raul/fftw/lib -L/home/raul/lib" CPPFLAGS="-DUSE_MOPAC -I/home/raul/fftw/include" --enable-mpi --disable-float --with-fft=fftw3 --with-qmmm-mopac
> everything is gone fine, but when I tried to run my simulation AM1, gave me this error:
> 5000 steps,      5.0 ps.
> nr mm atoms in gaussian.c = 3027
> Calling '(null)/(null) < input.com > input.log'
> sh: 1: Syntax error: word unexpected
> -------------------------------------------------------
> Program mdrun_d, VERSION 4.5.5
> Source code file: qm_gaussian.c, line: 913
> Fatal error:
> Call to '(null)/(null) < input.com > input.log' failed
> when I try to compile with the option: --without-qmmm-gaussian
> The error change to:
> 5000 steps,      5.0 ps.
> No information on the calculation given in <(null).ORCAINFO>
> -------------------------------------------------------
> Program mdrun_d, VERSION 4.5.5
> Source code file: qm_orca.c, line: 144
> Routine should not have been called:
> qm_orca.c
> Any suggestions for my problem!
> Thank you.
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Ph.D. Student
Physical Chemistry
Universidad de Murcia
30100, Murcia (SPAIN)
T: (0034)868887434

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