The distribute_atoms() routine in gb_ene_hybrid.F90 (in pmemd) looks
very odd:
At line 933:
real :: a,b, c ! Quadratic constants
real :: d, root
Why are these real (vs. double precision), but OK, maybe that's required
somehow (a comment would be good here).
At line 987:
do b=1,numtasks
Oooh...why are we using a floating point number as an loop index?????
At line 994:
time_per_atm(b) = (radii_time(b)+diag_time(b))/DBLE(radii_num_atoms(b))
This seems even more dangerous: a float as an array index.
In a brief look at the code, I can't see any reason for re-using "quadratic
constants" a and b as loop and array indices.
...dac
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Received on Sat Mar 05 2016 - 06:00:04 PST
