Attached is the .diff file.
On Fri, Mar 13, 2015 at 1:52 PM, Jonathan Gough <jonathan.d.gough.gmail.com>
wrote:
> Hi everyone,
>
> I am getting 26 errors when I compile AmberTool14:
>
>
> possible FAILURE: check prmtop.new_type.dif
> possible FAILURE: check prmtop.NBFIX.dif
> possible FAILURE: check prmtop.new_chg.dif
> possible FAILURE: check final.prmtop.dif
> possible FAILURE: check md3_cpout.pH_4.50.dif
> possible FAILURE: check pH_2.00.calcpka.dif
> possible FAILURE: check pH_2.50.calcpka.dif
> possible FAILURE: check pH_3.00.calcpka.dif
> possible FAILURE: check pH_3.50.calcpka.dif
> possible FAILURE: check pH_4.00.calcpka.dif
> possible FAILURE: check pH_4.50.calcpka.dif
> possible FAILURE: check pH_6.00.calcpka.dif
> possible FAILURE: check pH_7.50.calcpka.dif
> possible FAILURE: check pH_2.00.calcpka.dif
> possible FAILURE: check running_avgs.dat.dif
> possible FAILURE: check running_avg.dat.dif
> possible FAILURE: check running_pKa.dat.dif
> possible FAILURE: check chunk.dat.dif
> possible FAILURE: check chunk_deprot.dat.dif
> possible FAILURE: check chunk_pka.dat.dif
> possible FAILURE: check cumulative.dat.dif
> possible FAILURE: check cumulative_deprot.dat.dif
> possible FAILURE: check cumulative_pka.dat.dif
> possible FAILURE: check pop.dat.dif
> possible FAILURE: check conditional.dat.dif
> possible FAILURE: check conditional_chunks.dat.dif
>
>
> The errors in the .diff file aren't "that big" (I could be wrong) but
> unfortunate we are seeing some major differences in the calculations we are
> doing.
>
> I didn't write the code that does the calculations, but I am 99.9% sure
> that it is the errors in...
>
> possible FAILURE: check prmtop.new_type.dif
> possible FAILURE: check prmtop.NBFIX.dif
> possible FAILURE: check prmtop.new_chg.dif
> possible FAILURE: check final.prmtop.dif
>
> that are causing the problems. essentially we are doing a short simulation
> on a single frame with and without a single water and comparing the
> difference in energy.
>
> we have 2 machines that are essentially identical. one compiles both Amber
> and AT perfectly and the other does not... I check the gfortran versions
> and the g++ versions and they are the same.. not sure what else I should
> check.
>
> Both versions have the latest updates for Amber and AmberTools:
>
> AmberTools version 14.26
> Amber version 14.10
>
> If you need more info, please ask. Thanks.
> Jonathan
>
>
>
>
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Received on Fri Mar 13 2015 - 11:00:04 PDT
