Hi Junjun:
Yes, that solved the problem. Thank you very much!!
Best,
Andy Liu
Sent from my iPhone
> On Jul 3, 2017, at 3:15 PM, liu junjun <ljjlp03.gmail.com> wrote:
>
> Hi Xichong,
>
> Normally, if you run gaussian job without providing the output filename,
> e.g. g09 gau_job.inp, the output file will be gau_job.log. What is the
> output filename if you type just "g09 gau_job.inp" in your shell? Is it
> possible that your "g09" maybe a script that invokes the g09 executable
> from G09 directory?
>
> If for some reason your g09 executable doesn't recognize the ".inp", I
> guess an easy solution would be creating a "g09" script that invokes g09
> executable which generates "gau_job.log" as the output. The "g09" script
> shall be at the beginning of the PATH.
>
> Best,
>
> Junjun
>
>
>> On Mon, Jul 3, 2017 at 5:53 PM, Xichong Liu <xichongl.princeton.edu> wrote:
>>
>> Hi Junjun:
>>
>> The file name is actually ¡°gau_job.inp.log¡± since the input file was
>> ¡°gau_job.inp¡±. Is this a setting issue with Gaussian09? Maybe I need to fix
>> the file name of the automatically generated .log file?
>>
>> Thanks for your help!
>>
>> Andy Liu
>>> On Jul 3, 2017, at 11:51 AM, liu junjun <ljjlp03.gmail.com> wrote:
>>>
>>> What was the filename when looked into the ".log" file? Sander is
>> supposed
>>> to read "gau_job.log" as the output from g09.
>>>
>>>
>>> Junjun
>>>
>>> On Mon, Jul 3, 2017 at 5:24 PM, Xichong Liu <xichongl.princeton.edu>
>> wrote:
>>>
>>>> Dear all:
>>>>
>>>> I was trying to run a QM/MM simulation using Sander¡¯s external interface
>>>> with Gaussian09. The input file was successfully generated from Sander
>> and
>>>> passed to Gaussian09 without a problem. In addition, I looked into the
>> .log
>>>> file and the program seems to have terminated normally. Moreover, there
>> is
>>>> also a gau_job.chk file and and gau_job.fchk file in the working
>> directory.
>>>> However, Sander unexpectedly quits and generates the message ¡°SANDER
>> BOMB
>>>> in subroutine read_results (qm2_extern_gau_module) Error opening
>> Gaussian
>>>> log file gau_job.log (expected in same dir as input file). Will quit
>> now¡±
>>>> in the .out file. Meanwhile there is a gau_job.inp.log file generated
>> from
>>>> the input file in the working directory and it says Normal termination
>> of
>>>> Gaussian 09 at the end of the file. Am I doing anything wrong?
>>>>
>>>> Thanks in advance!
>>>>
>>>> Andy Liu
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Received on Mon Jul 03 2017 - 07:00:03 PDT
