[gmx-users] Gromacs + Mopac error

[Javier Cerezo]

Hi Raul

I'd need to see the exact errors you get to be able to help you, and 
other info such as which OS and compilers are you using. From your 
previous post, it seemed that the mopac interface was not being compiled 
with gromacs, but gaussian or orca ones were, according to the errors 
you showed (note they mention "gaussian.c" and "qm_orca.c")

The steps in the gromacs web should work (note you have to change some 
files), and if not you can also try the precompiled library (libmopac.a, 
in the same page). If you want to compile it by yourself, you can get 
MOPAC code from http://openmopac.net/Downloads/Downloads.html (select 
MOPAC7). Still, there might be some issues when compiling libmopac or in 
runtime, but in such a case, we'd need to see what actual 
errors/warnings are you observing (in your last mail it looked like the 
installation went perfectly).

Additionally, in case it could be of some help, I reported a 
installation of gromacs-mopac in this mailing list some time ago
http://lists.gromacs.org/pipermail/gmx-users/2011-November/066133.html

Try all that and report back if you encounter any problem

Javier


El 10/01/13 14:59, raul arias escribió:
> Hi Javier,
> Thanks for your answer.
> I apologize for the delay in responding, but it's better with orca compiled version.
> Now I'm trying to compile with mopac again, but I think that my mistake is how to compile mopac.
> I'm following the steps of:
> http://www.gromacs.org/Documentation/Installation_Instructions_4.5/compiling_QMMM
>
>
> But in the version mopac7-1.11 has a subdirectory called "fortran" where the codes are.
> Also, here mopac.f file does not exist, but if the file mopac7app.f (I have to delete this? Like as deriv.f and moldat.f files)
> Can you help me at that point?
>
>
>> From: jcb1 at um.es
>> To: gmx-users at gromacs.org
>> Subject: Re: [gmx-users] Gromacs + Mopac error
>> Date: Tue, 8 Jan 2013 08:59:31 +0000
>>
>> Hi
>>
>> 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?
>>
>> Javier
>>
>> 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:
>>>
>>> starting mdrun 'PHOTOACTIVE YELLOW PROTEIN'
>>> 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:
>>>
>>> starting mdrun 'PHOTOACTIVE YELLOW PROTEIN'
>>> 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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>> -- 
>> Javier CEREZO BASTIDA
>> Ph.D. Student
>> Physical Chemistry
>> Universidad de Murcia
>> 30100, Murcia (SPAIN)
>> T: (0034)868887434
>>
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-- 
Javier CEREZO BASTIDA
Ph.D. Student
Physical Chemistry
Universidad de Murcia
30100, Murcia (SPAIN)
T: (0034)868887434