Steve you are right, the problem has to do with the minimization.
I looked at the log file and found this line (after 1 steps of minimization):“Stopping criterion = linesearch alpha is zero”
In the manual it is written:
“Alpha will be 0.0 if the line search could not reduce the energy. Even if alpha is non-zero, if the “max atom move” distance is tiny compared to typical atom coordinates, then it is possible the last iteration effectively caused no atom movement and thus the evaluated energy did not change and the minimizer terminated.”
However, the indentation should have cause a significant change in atoms positions, and in fact the values of the forces (578802.14) prove it.
Step Temp TotEng E_pair ForceUnder[3] ForceAbove[3] z1 z2
0 0 -635871.8 -635871.8 -578801.36 578802.14 42.42047 262.42047
1 0 -635871.8 -635871.8 -578801.36 578802.14 42.42047 262.42047
Loop time of 3.84273 on 8 procs (8 MPI x 1 OpenMP) for 1 steps with 152736 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
…
I tried “run 0” before minimization, didn’t help.
How can I fix this problem of minimization?
And even though there is a problem with minimization, why does it influence the dump?
Leon.