Der LAMMPS users,
The LAMMPS what I am using is development version (8 April 2021) and the msi2lmp is v3.9.9. The molecular geometry of Na2S and 1,4-Dichlorobenzene were optimized by Gaussian 09.
I met some questions about bond atoms missing when equilibrate the mixture of Na2S and 1,4-Dichlorobenzene. So, I step back to equilibrate Na2S and 1,4-Dichlorobenzene respectively. Both data were prepared by msi2lmp. The equilibrium process of 1,4-Dichlorobenzene is ok but met the error “Out of range atoms-cannot compute PPPM (src/KSPACE/pppm.cpp:1912)” when equilibrate Na2S system.
The length of Na-S calculated by Gaussian was 2.4 Å which is 2.48 Å in the initial structure (as the picture attached). After energy minimization, the bond length of some Na-S was expanded to 4.25 Å and even to 5.19 Å. The temperature of system raised from 330 to 17471.53. I know it is unnormal. The Buckingham potential parameters of Na2S were cited from web (https://www.ucl.ac.uk/klmc/Potentials/Library/diller.lib) and the Mulliken charges were extruded from Gaussian calculation, was set as the partial charges.
The input as follows and the data, and visualized figure (before and after) as attached.
I know I made some obvious and foolish mistake but I do know how to address this problem. Help me.
The input file:
Na2S-pure-5.data (2.57 KB)