Dear Amber community,
I have compiled Amber22 with CUDA support but when running the tests (test.cuda.serial), I got some possible failures. The manual
says that minor differences can be ignored, but what is minor? I got the following range in relative errors. Are those in red
still ok? If not, what should I do? Attached the diff file.
### Maximum relative error in matching lines = 2.97e+00 at line 199 field 3
### Maximum relative error in matching lines = 4.03e-01 at line 197 field 3
### Maximum relative error in matching lines = 5.99e+01 at line 221 field 3
### Maximum relative error in matching lines = 1.26e-01 at line 219 field 11
### Maximum relative error in matching lines = 7.91e-02 at line 259 field 3
### Maximum relative error in matching lines = 1.23e+00 at line 256 field 3
### Maximum relative error in matching lines = 7.79e-01 at line 471 field 3
### Maximum relative error in matching lines = 2.25e+00 at line 169 field 9
### Maximum relative error in matching lines = 2.89e+00 at line 147 field 3
### Maximum relative error in matching lines = 8.40e-01 at line 149 field 3
### Maximum relative error in matching lines = 4.64e+00 at line 148 field 3
### Maximum relative error in matching lines = 1.20e+01 at line 188 field 9
### Maximum relative error in matching lines = 6.23e-01 at line 288 field 4
### Maximum relative error in matching lines = 4.36e-01 at line 293 field 3
### Maximum relative error in matching lines = 2.68e-01 at line 232 field 3
### Maximum relative error in matching lines = 2.54e-01 at line 420 field 7
### Maximum relative error in matching lines = 2.54e-01 at line 445 field 7
### Maximum relative error in matching lines = 2.67e-01 at line 443 field 4
### Maximum relative error in matching lines = 1.94e+00 at line 820 field 4
### Maximum relative error in matching lines = 3.56e+03 at line 330 field 2
### Maximum relative error in matching lines = 1.27e+03 at line 271 field 2
### Maximum relative error in matching lines = 1.27e+03 at line 271 field 2
### Maximum relative error in matching lines = 1.27e+03 at line 271 field 2
### Maximum relative error in matching lines = 1.83e+00 at line 149 field 2
Thanks,
Freddy
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Received on Thu Feb 23 2023 - 12:00:03 PST
