Also, 12-6-4 is not supported by pmemd.cuda now. Hope it can be available in pmemd.cuda sometime in the future.
-Pengfei
> On Jan 16, 2018, at 3:54 PM, Pengfei Li <ambermailpengfei.gmail.com> wrote:
>
> 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 - 14:30:02 PST
