Dear Amber Community,
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?
Some other tests that failed had errors in the range 5e-01 - 1e-02
What is the acceptable error range?
Thanks,
Ravi
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Received on Wed Mar 20 2019 - 10:30:03 PDT
