[gmx-users] Results from different OS

Taeho Kim taeho.kim at utoronto.ca
Wed Aug 21 00:27:36 CEST 2002


Dear all,
I have just started to run Gromac.  I realized that the log files of demo (~/gmxdemo/demo, mdrun(md.log)) were differents on different systems(same OS X: G4-733, G4-500) 

I have just compared log files, specifically "AVERAGES"  and  "EGA-FLOPS  ACCOUNTING". I don't understand somewhat (huge) differences in the results of the AVERAGES.   Is it reasonable ?   For "EGA-FLOPS  ACCOUNTING" both results are much closer.
 What can "accuracy" (maybe a significant digit) be defined ?  Which data can tell based on log files that those are same? 

Thanks you for your help in advance,

Taeho Kim
Department of Chemical Engineering and Applied Chemistry
Institute of Biomaterials and Biomedical Engineering
Department of Biochemistry
University of Toronto

 <====  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


More information about the gromacs.org_gmx-users mailing list