[gmx-users] Results from different OS

[Oliver Beckstein]

I'm not claiming any in-depth knowledge about how gromacs runs on 
different machines but by just looking at the numbers that you appended 
I'd say it's consistent: The difference in the averages is well 
accounted for by the fluctuations (the section RMS-FLUCTUATIONS); at least 
this seems to be true for the energies (everything else from then on 
arrived as binary gibberish). 

Perhaps an interesting question would be how large are these fluctuations 
supposed to be?

Oliver


 >  <====  A V E R A G E S  ====>
>  <==  ###############  ======>
> 
>    Energies (kJ/mol)
>           Angle    Proper Dih.  Improper Dih.          LJ-14     Coulomb-14
> G4-733    2.15026e+02    8.06167e+01    6.81252e+01    9.62579e+01    1.36965e+03
> G4-500    2.13609e+02    8.19542e+01    6.89880e+01    1.00765e+02    1.36812e+03
> 
>         LJ (SR)   Coulomb (SR)      Potential    Kinetic En.   Total Energy
> G4-733    2.77130e+03   -2.71237e+04   -2.25228e+04    4.09338e+03   -1.84294e+04
> G4-500    2.73383e+03   -2.71244e+04   -2.25571e+04    4.08992e+03   -1.84672e+04
> 
>     Temperature Pressure (bar)
> G4-733  3.06740e+02   -1.28118e+02
> G4-500  3.06480e+02   -2.44901e+02
> 
>    Total Virial (kJ/mol)
> G4-733    1.43636e+03    2.00890e+01    6.08131e+01
> G4-500    1.46814e+03   -1.63489e+01    3.77005e+01
> 
>    Total Dipole (Debye)
> G4-733     -4.94948e+01   -7.82381e+01    2.48868e+01
> G4-500     -5.91998e+01   -8.12000e+01    4.33585e+01
> 
>       T-Protein   Lamb-Protein          T-SOL       Lamb-SOL
> G4-733    3.00500e+02    1.00002e+00    3.07347e+02    9.99765e-01
> G4-500    3.00578e+02    1.00002e+00    3.07055e+02    9.99774e-01
>  <======  ###############################  ==>
>  <====  R M S - F L U C T U A T I O N S  ====>
>  <==  ###############################  ======>
> 
>    Energies (kJ/mol)
>           Angle    Proper Dih.  Improper Dih.          LJ-14     Coulomb-14
> G4-733    2.01425e+01    1.56105e+01    1.12831e+01    1.19663e+01    1.57848e+01
> G4-500    2.19090e+01    1.29906e+01    1.17698e+01    1.25507e+01    1.62962e+01
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-- 
Oliver Beckstein * oliver at bioch.ox.ac.uk
 http://indigo1.biop.ox.ac.uk/oliver/