That's energy ouptut from minimization with that parametries ( there is also 1 step of steep minimization before that )<br><br>integrator = l-bfgs<br>emtol = 0.001 <br>emstep = 0.001 ; Energy step size<br>
nsteps = 5000000000 ; Maximum number of (minimization) steps to perform<br><br><br>; Parameters describing how to find the neighbors of each atom and how to calculate the interactions<br>nstlist = 1 ; Frequency to update the neighbor list and long range forces<br>
ns_type = grid ; Method to determine neighbor list (simple, grid)<br>rlist = 1.2 ; Cut-off for making neighbor list (short range forces)<br>coulombtype = Shift <br>rcoulomb = 1.0<br>
rcoulomb_switch = 0.7<br>vdwtype = Shift<br>rvdw = 1.0<br>rvdw_switch = 0.7<br><br><br>Output:<br><br>Low-Memory BFGS Minimizer converged to Fmax < 0.001 in 3646 steps<br>Potential Energy = 2.28946300988746e+03<br>
Maximum force = 8.47298141911052e-04 on atom 100<br>Norm of force = 3.90346504086500e-04<br><br>I'm not sure about the succses of that minimization due to the big Epot. <br>