Dear All,
I finish editing the the code (qm2_extern_lio_module.F90), and the sander
with the MUTI-GPU of LIO can run. The test case is working now.
How can I update my code ?
Thanks for your help
Phil
2015-08-18 2:10 GMT+08:00 Adrian Roitberg <roitberg.ufl.edu>:
> 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
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>> _______________________________________________
>> AMBER mailing list
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>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
> --
> Dr. Adrian E. Roitberg
> Professor.
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Tue Aug 18 2015 - 01:30:03 PDT
