On Wed, Mar 20, 2019, Ravi Abrol wrote:
>
>I installed amber16 on a new linux machine (running pop_os) and during the
>cuda testing (for both pmemd.cuda and pmemd.cuda.MPI), one of the tests
>failed:
>
>$AMBERHOME/test/cuda/large_solute_count/mdout.ntb2_ntt1.dif
>shows:
>### Maximum absolute error in matching lines = 7.44e+08 at line 112 field 3
>### Maximum relative error in matching lines = 1.38e+07 at line 112 field 3
>
>How do I diagnose this error?
Sorry for the slow reply. What model of GPU are you using? How much
memory does it have? It's possible that you are overflowing memory in a
way that is not caught.
Also, which tests are you running? SPFP or DPFP?
Problems like this can indeed be hard to track down. I'm hoping that
this post will trigger memories of other users/developers, in case they
maight have seen similar test failures.
....dac
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Received on Sun Mar 24 2019 - 06:00:03 PDT
