Date: Tue, 14 Apr 2020 14:04:08 -0400
Add a bit more details. It is the officially released Amber18 with patches.
The testing is done with the NVIDIA Quadro RTX 5000 GPU.
Best,
Cong
On Tue, Apr 14, 2020 at 11:24 AM Cong Liu <cong.liu.1.stonybrook.edu> wrote:
> Does anyone else have this issue when compiling Amber18 with CUDA10.1 and
> GCC/8.3.0? Is there any clue how to fix it?
>
> Thanks,
> Cong
>
>
>
> On Sat, Apr 11, 2020 at 10:25 AM Cong Liu <cong.liu.1.stonybrook.edu>
> wrote:
>
>> Hi David,
>>
>> Thanks for your response. Here is the screenshot of one of the failure:
>> [image: Screen Shot 2020-04-11 at 10.22.57.png]
>>
>> I guess the problem is more serious, since the EPtot and EGB are quite
>> different.
>>
>> Best,
>> Cong
>>
>>
>>
>> On Sat, Apr 11, 2020 at 8:03 AM David A Case <david.case.rutgers.edu>
>> wrote:
>>
>>> On Fri, Apr 10, 2020, Cong Liu wrote:
>>> >
>>> >I recently compiled Amebr18 with GCC/8.3.0 and CUDA/10.1. The
>>> compilation
>>> >went through well. However, *amber_cuda_serial *testing indicates 5
>>> "*file
>>> >comparison failure*": DPFP myoglobin_igb7, DPFP myoglobin_igb8, DPFP
>>> >myoglobin_igb8_gbsa, DPFP irest1_ntt0_igb7_ntc2, DPFP
>>> irest1_ntt0_igb8_ntc2
>>> >with "IEEE_UNDERFLOW_FLAG IEEE_DENORMAL" floating-point exceptions.
>>>
>>> The underflow flag is not worrisome, but you should look at the .dif
>>> files (collected in the logs folder) and see if the discrepancies look
>>> like roundoff errors or something more serious.
>>>
>>> ....dac
>>>
>>>
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
(image/png attachment: Screen_Shot_2020-04-11_at_10.22.57.png)
