[gmx-developers] gmx 2018-beta1 Initial temperature reported in md.log

Carlo Camilloni carlo.camilloni at gmail.com
Wed Nov 29 14:31:49 CET 2017

Dear Developers,

First of all congratulations for the new GMX version, is actually very fast.
In a first test on CPU in scalar I get a speed from 15 to 18 ns/day for a system of 10K atoms, wow!

By comparing the two md.log (2016.4 vs 2018-beta1) I noticed a difference in the evaluation of the initial temperature:

Initial temperature: 607.288 K
Initial temperature: 300.414 K

The .tpr is the same, but the same happen also if I regenerate the velocities (300K) and grompp with 2018-beta1.

Is probably a small things. The temperature reported in the .edr file is ok and also the one reported in the log file for step 0:

tarted mdrun on rank 0 Wed Nov 29 14:25:43 2017
           Step           Time
              0        0.00000

   Energies (kJ/mol)
          Angle    Proper Dih.  Improper Dih.          LJ-14     Coulomb-14
    4.33282e+02    5.74444e+02    2.91056e+01    2.76565e+02    3.36245e+03
        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
    2.08621e+04   -1.57799e+03   -1.47509e+05    9.48130e+02   -1.22601e+05
    Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
    1.98527e+04   -1.02749e+05   -1.02749e+05    3.08991e+02   -3.38627e+02
 Pressure (bar)   Constr. rmsd
   -5.12420e+02    1.74101e-06


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