[lammps-users] Temperature sets to half

Dear list users,

(I am using LAMMPS with POEMS + MEAM and for a particular case of simulating Gold atoms, the input+output files are attached in the tarball.)

Problem is that while attempting to set up temperature to be 100K, in the velocity command:

velocity all create 100.00 832 rot no dist gaussian

the output results in 50K, half of what was set. The fixes npt and nvt thereby maintain the temperature at half of the value set in the respective fixes. Has anyone else also come across this problem?

Thanks for your time.


Gold.tar (50 KB)

Amnaya, you need to set the temperature in velocity to twice the desired temperature since upon initialization all your energy is the velocity and is not partitioned between potential and kinetic energy.