On Sun, Mar 23, 2025, Wong, Sergio E. via AMBER wrote:
> 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
This is a glitch in the printout. You can ignore it unless you are using
igb8 with molecules that contain phosphorus.
If your system does require P atoms (e.g. nucleic acids), I think you can
explicitly set the alpha/beta/gamma values in your input file as shown in
the manual, rather than take the defaults. Be sure to check a very short
run (e.g. 10 steps) on CPU vs GPU to make sure.
....dac
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Received on Sun Mar 23 2025 - 13:30:02 PDT
