[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