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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 13 2015 - 11:00:03 PDT
