LAMMPS didn't give thermo output

LAMMPS
1

Please, I couldn’t get thermo output in my log file. But I guessed there was no interaction within the atoms and neighbours. No potential error message. I change the time step from 0.001fs to 0.00001fs, yet no output. The simulation didn’t indicate finish time and no error message. I attached the log file for any assistance.

image
image1253×863 27.9 KB

RSA_log.txt (7.7 KB)
in.Script (4.6 KB)

2

Your simulation seems to have stopped after a minimization step was completed, it looks OK to me.

Per MPI rank memory allocation (min/avg/max) = 25.63 | 27.49 | 38.57 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   0             -697941.49      0             -697941.49      79531.291      3355257.2    
       132   0             -749016.4       0             -749016.4       39812.276      3360670      
Loop time of 130.1 on 288 procs for 132 steps with 166608 atoms

99.5% CPU use with 288 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = linesearch alpha is zero

In any case, you need to provide better details and read the forum guidelines if you want help here.

simon

3

@simongravelle. Thanks. Is the script that made it no to output the thermo? No total numbers of neighbour. In other simulation that worked to finished time. I have many number of neighbours unlike this that gave zero number of neighbour.

4

OK I see your input now…

I think that LAMMPS not writing anything during a “run” command can happen when the topology is really bad, may be due to some atoms overlapping or something. I would check the state of the system using VMD or Ovito if I were you.

Simon

5

That is because LAMMPS could not find a single representative neighbor list build for the whole system. You have a very complex system with hybrid pair styles.

Mind you, combining multiple EAM or MEAM pair styles with pair style hybrid like you do is a very bad idea. Your interactions of the different MEAM components will all have an incorrect embedding energy because of using a hybrid potential.

Another very bad idea is to use a potential with a cutoff shorter than (most of) the minimum potential energy distances like you do with the Morse potential. I would question the use of a repulsive-only potential regardless.