Re: [AMBER] Amber18 compiled with GCC/8.3.0 fails some DPFP tests

From: Cong Liu <cong.liu.1.stonybrook.edu>
Date: Sat, 11 Apr 2020 10:25:07 -0400

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

Screen_Shot_2020-04-11_at_10.22.57.png
(image/png attachment: Screen_Shot_2020-04-11_at_10.22.57.png)

Received on Sat Apr 11 2020 - 07:30:01 PDT
Custom Search