Hi;
I’m compiling amber 24 on an AMD MI300A GPU system. The compilation was successful ( it finished ). However, I noticed something odd while running the tests.
The following line is part of the test diff for irest1_ntt0_igb8_ntc2 SPFP. The same result is true for the DPFP executable.
possible FAILURE: check irest1_ntt0_igb8_ntc2.out.dif
…
51c51
< gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000
> gbalphaP = 0.41836, gbbetaP = 0.29005, gbgammaP = 0.10642
As far as I can tell, the gbalphaP, etc are part of the input/parmtop file . Is the difference due to a problem reading the prmtop file or is it a problem writing the mdout file?
Note, when I compiled the CPU version of amber24, there is no error involving gbalphaP , gbbetaP and gbgammaP. Can anyone shed any light?
Thank you in advance;
-Sergio
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Received on Sun Mar 23 2025 - 01:30:04 PDT
