[gmx-users] R. Re: Re: gromacs QM/MM compilation with gaussian (Txema Mercero) (Txema Mercero)

[Txema Mercero]

Thanks Gerrit,

Do you have any guess whether the problem could in in gromacs or
Gaussian compilation?
In the lines you sent me in your execution I see

Calling '/home/ggroenh/g09//g09 < input.com > input.log

But I do not see something like this in our exectution.

By the way are there somewhere instruction for g09? Or I can just
apply the changes
mentioned in http://wwwuser.gwdg.de/~ggroenh/roadmap.pdf ?

Thanks for your help.




On Thu, Feb 17, 2011 at 10:52 AM, Gerrit Groenhof <ggroenh at gwdg.de> wrote:
>  Hi,
>
> With gmx 5.5.3 your input works here. Still it crashes in g09, but that is
> because you have a multiplicity of 1 with 181 electrons.
>
> QM/MM calculation requested.
> there we go!
> Layer 0
> nr of QM atoms 24
> QMlevel: RHF/6-31G
>
> number of CPUs for gaussian = 1
> memory for gaussian = 50000000
> accuracy in l510 = 8
> NOT using cp-mcscf in l1003
> Level of SA at start = 0
> /home/ggroenh/g09/gaussian initialised...
>
> Steepest Descents:
>   Tolerance (Fmax)   =  1.00000e+02
>   Number of steps    =         1000
> Calling '/home/ggroenh/g09//g09 < input.com > input.log'
>
> -------------------------------------------------------
> Program mdrun, VERSION 4.5.3
> Source code file: qm_gaussian.c, line: 913
>
> Fatal error:
> Call to '/home/ggroenh/g09//g09 < input.com > input.log' failed
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> "I Used To Care, But Things Have Changed" (Bob Dylan)
>
> On 02/17/2011 10:39 AM, Txema Mercero wrote:
>>
>> Here it goes.
>>
>> On Thu, Feb 17, 2011 at 9:49 AM, Gerrit Groenhof<ggroenh at gwdg.de>  wrote:
>>>>
>>>>   2. Re: Re: gromacs QM/MM compilation with gaussian (Txema
>>>>      Mercero) (Txema Mercero)
>>>
>>> Can you send me your tpr file?
>>>
>>> Gerrit
>>>
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>
>