The meaning of the md.log file in gromacs-plumed simulation and GPU usage is very low

[Dabenmao]

GROMACS version: 2023.5-plumed_2.10.0_dev
GROMACS modification: Yes/No

Hi Gromacs-plumed users, I am runing a RNA system with 460,000 atoms based on REST2 method. The minmum and maximum temperature are 300K and 1000K, respectively, and lambda=5 (5 replicas). Although it has been runed 15ns, no exchange replica happens. Is this normal? my command is:

def perform_rest2(repl_num):

directories = [f'rest2_{i}' for i in range(repl_num)]
print ('directories=', directories)
subprocess.run([
    'mpiexec', '--allow-run-as-root', '-np', f'{repl_num}', '--oversubscribe', 
    'gmx_mpi', 'mdrun', '-pin', 'on', '-s', 'topol.tpr', '-multidir', *directories, 
    '-plumed', '../plumed.dat', '-replex', '200', '-hrex'])

The problem is the output in the md.log file: there are two terms of dE_Term. what does they mean respectively? could someone explain the meaning of each line?

Repl 0 ↔ 1 dE_term = -0.000e+00 (kT)
dplumed = 7.619e+02 dE_Term = 7.619e+02 (kT)

The following is md.log file capture in the simulation with 20 replicas. Does this log information looks like right? Thank you!!!

[Dabenmao]

Another problem is the GPU usage is almost 0. How to solve this:

[MagnusL]

Hi,
It’s possible someone will be able to reply here, but I think you would get more help from the Plumed mailing lists, see Need help? | plumed by plumed.

[Dabenmao]

Thank you, MagnusL.