[gmx-users] interfacing with Gaussian 09 (Mark Abraham)

[Groenhof, Gerrit]

Hi,

Which version of Gmx are you using?

I ask because of a recent bug fix. The bug was that I tried to print the value of an environment variable, without checking if that variable was set, causing set faulting.

Make sure the GMX_QM_GAUSS_DIR (for Gmx < 5 GAUSS_DIR) are set and point to the location of the g09 directory.

IN any case, for normal gaussian runs, the program should not write out the LJ.dat. IF the above does not help, you could perhaps send me the input (off list) and I can have a look at what goes wrong.

Best,

Gerrit



Hi,

Please don't subscribe to a digest if you're planning to reply to the
digest and de-thread the discussion. Gerrit said the other week that gau
works.

Mark

On Fri, 10 Jun 2016 18:18 Mark Abraham <mark.j.abraham at gmail.com> wrote:

> Hi,
>
> Please check out http://wwwuser.gwdg.de/~ggroenh/qmmm.html and
> http://www.gromacs.org/Downloads/Installation_Instructions/compiling_QMMM
>
> Mark
>
> On Fri, Jun 10, 2016 at 5:13 PM Clinton King <clintonking36 at chem.byu.edu>
> wrote:
>
>> I'm having difficulty interfacing GROMACS with Gaussian 09. Is there
>> anyone
>> who has successfully done it who is willing to give some advice?
>>
>> --
>> Clinton King
>> Graduate Student
>> Chemistry Department
>> Brigham Young University
>> --
>> Gromacs Users mailing list
>>
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>


------------------------------

Message: 2
Date: Fri, 10 Jun 2016 14:27:01 -0600
From: Clinton King <clintonking36 at chem.byu.edu>
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] interfacing with Gaussian 09
Message-ID:
        <CABUMFLJBjWOgKGW0qUNFasGHUm_52f1k_RbHX=_sbUsJ_N9Q_g at mail.gmail.com>
Content-Type: text/plain; charset=UTF-8

Sorry I forgot to change the subject line on my previous message; it was
inadvertent. If Gerrit gets these emails maybe he can tell me what I'm
doing wrong. Here are the symptoms:

I'm using the gau script and I think the program is executing through until
at least line 177 of the qm_gaussian.c code, as I see the message, "Level
of SA at start = %d\n" in the output. However, soon after that, the process
terminates with a segmentation fault. I think it is terminating before line
184 in the same code, as I don't believe the file LJ.dat is ever created.

Maybe this means that the program isn't even getting to the point in which
it calls up the gau script which in turn calls up Gaussian, since that
happens on line 214 of the gm_gaussian.c code?

Thanks in advance for any help anyone can offer..

Clinton