Dear Phil
You are trying to access a very advanced lio option, not an amber one.
This is not the correct place to get your answers. I am copying your
email to one of the lio developers in my group that should be able to
help you.
adrian
On 8/17/15 12:21 PM, Yeng-Tseng Wang wrote:
> Dear Jason,
> Thanks for your help and I have overcome the problem. Then I want to use
> the mutiGPU version of lio to run QMMM simulation, but this can't work now.
> How could me modify the sander codes?
> Thanks
> Phil
>
> 2015-08-16 1:22 GMT+08:00 Jason Swails <jason.swails.gmail.com>:
>
>> On Sat, Aug 15, 2015 at 12:58 PM, Yeng-Tseng Wang <c00jsw00.gmail.com>
>> wrote:
>>
>>> Dear All,
>>> I have installed the LIO code, but I can't use the code to run a QMMM
>>> simulation.
>>> The error message:
>>> A_TO_BOHRS = 1.889726132873E+00
>>> AU_TO_KCAL = 6.2750946943E+02
>>> AU_TO_DEBYE = 2.54174623E+00
>>> SANDER BOMB in subroutine qm2_extern_get_qm_forces
>>> Lio is not enabled
>>> Check your installation or reconfigure with the -lio option.
>>>
>>>
>>> how can I overcome the bug ?
>>>
>> ​Follow the instructions. Re-run "configure" with the -lio flag and
>> recompile.
>>
>> HTH,
>> Jason
>>
>> --
>> Jason M. Swails
>> BioMaPS,
>> Rutgers University
>> Postdoctoral Researcher
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>>
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--
Dr. Adrian E. Roitberg
Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Mon Aug 17 2015 - 11:30:03 PDT
