Hello,
I think pmemd.cuda does not support lj12-6-4 potential. I guess you have
to use CPUs if you turn on
this potential.
All the best,
Qinghua
On 01/11/2018 02:49 PM, Davide Sala wrote:
> ntb is > 0. I used the same protocol several times wothout any problem,
> only after the last update I have started to get the error message.
>
> Anyway, the output is attached.
>
> The OS is ubuntu 16.04.
>
> 2018-01-11 13:52 GMT+01:00 David A Case <david.case.rutgers.edu>:
>
>> On Thu, Jan 11, 2018, Davide Sala wrote:
>>> I have updated Amber17 with the last patch but now I encounter the
>>> following bug
>>>
>>> :"CUDA (GPU): Implementation does not support 12-6-4 LJ potential.
>>> The topology contains 12-6-4 coefficients and must be
>> changed."
>>
>> Basically pmemd.cuda only supports 12-6-4 interactions when ntb > 0.
>> Before
>> update.10, the program would fail to exit properly when 12-6-4 interactions
>> were present and ntb=0.
>>
>> Notes:
>>
>> 1. I'm not sure this is the cause of your error: if you indeed have ntb>0,
>> then we'll need more details about what other options you have selected in
>> your input code.
>>
>> 2. cc-ing do Dave Cerutti: Dave: the error message above is not specific
>> enough. All the other messages in update.10 indicate exactly what what the
>> incompatibilty is, but this one recycles the old, non-specific error
>> message.
>> Can you fix this (just in git master, I think)?
>>
>> ....dac
>>
>>
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Received on Thu Jan 11 2018 - 06:00:05 PST
