On Sat, Mar 5, 2016 at 8:56 AM, David A Case <david.case.rutgers.edu> wrote:
> 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.
>
Agreed -- this is dangerous. The GNU compiler (and probably the Intel
compiler probably, too) complains heavily about this behavior. It also
complains heavily about poorly-formatted preprocessor comments. You can
see the output from the compiler here:
https://gist.github.com/swails/2ae4f257ec455ac7dd81
Compiler warnings are often helpful to finding issues (*particularly* with
clang and LLVM, which have very good compile-time and run-time analysis),
and letting warnings flood the output like this limits the utility of such
checks. Given that pmemd recently compiled with relatively minimal
warnings, it would be good to get back to that state.
All the best,
Jason
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Received on Sat Mar 05 2016 - 10:00:04 PST
