Right, 12-6-4 was not supported by pmemd.cuda, as clarified in another email in the mail-list.
-Pengfei
> On Jan 11, 2018, at 12:55 PM, David Cerutti <dscerutti.gmail.com> wrote:
>
> The code doesn't yet support 12-6-4 even when ntb > 0. The problem was
> that there was a way to get the cuda code engaged with 12-6-4 present in
> the topology even though nothing was going to be done about it. I forget
> exactly what the issue was, but I'll check back and update the master
> branch.
>
>
> On Thu, Jan 11, 2018 at 8:51 AM, Qinghua Liao <scorpio.liao.gmail.com>
> wrote:
>
>> 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 Tue Jan 16 2018 - 14:00:02 PST
