On Thu, Apr 22, 2021, 石谷沁 wrote:
>I double-checked the cuda.serial log. The possible failures all came out at DPFP:
>==============================================================
>cd myoglobin/ && ./Run_md_myoglobin_igb7 DPFP yes
>Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
>diffing myoglobin_md_igb7.out.GPU_DPFP with myoglobin_md_igb7.out
>possible FAILURE: check myoglobin_md_igb7.out.dif
This is concerning.
>
>According to manual, SPFP is the default precision model for
>pmemd.cuda. And I didn’t get any failures report on SPFP. So I guess I can
>ignore those errors with DPFP in most general situations?
Again, very odd: the expectation is that DPFP tests will all pass, when
compared to a CPU output, but that a fair number of SPFP tests will fail
with roundoff errors.
So, I think you have genuine problems. Can you say (again?) what GPU you
have, and what CUDA SDK version? Maybe the GPU gurus on the list (I am not
one of them) will spot something.
Also, please say what changes you made to run_cmake (if you used that), and
what command(s) you used to run the tests.
....dac
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Received on Sat Apr 24 2021 - 07:00:02 PDT
