don't print out temperature during nvt ensemble simulation

[Cynthia-0807]

this is what my log file print out during nvt ensemble simulation:

Instantaneous Values for Frame Saved at     50000 Dynamics Steps

 Current Time               100.00000000 Picosecond
 Current Potential      -173120.84820761 Kcal/mole
 Current Kinetic          55065.69427640 Kcal/mole
 Lattice Lengths           92.91500092     88.48100281    100.64199829
 Lattice Angles            90.00000000     90.00000000     90.00000000
 Frame Number                     10
 Coordinate File             pro_SUB_solv_min.arc

It doesn‘t print out temperature, so how I monitor the temperature during the simulation?

[zhi-wang]

You may wait until you finish your PChem course. You'll learn Ek=Nf/2 R T.

[Cynthia-0807]

You may wait until you finish your PChem course. You'll learn Ek=Nf/2 R T.

emmm.....I don't want to know how to calculate the temperature, but think this may be a bug.

[zhi-wang]

Would you please further clarify? Thank you.

• I thought not having T printed in the log was a bug.
• I still found no way to monitor the T in the simulation.
• Both.

[Cynthia-0807]

Would you please further clarify? Thank you.

• I thought not having T printed in the log was a bug.
• I still found no way to monitor the T in the simulation.
• Both.

the first one

[zhi-wang]

This is a design decision.

If calculating and printing temperature does not give more information than the instantaneous kinetic energy does and it would be more error-prone to determine the correct degrees of freedom in different situations, why do we bother?