[gmx-developers] gmx 2018-beta1 Initial temperature reported in md.log
carlo.camilloni at gmail.com
Wed Nov 29 14:31:49 CET 2017
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
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
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