Hello all, I’ve been trying to print the output from compute temp/profile using the bin output, which gives a N x 2 array where N is the number of bins. The best I’ve stumbled upon is using compute slice to cut the array up into 2 separate vectors, and using thermo_style custom c_slice[*] to print the values to the log file. However, it seems that compute slice does not includ…

Hi lammps user, I am performing lammps simulation, and I prepared my data file from material studio and then import it to lammps using msi2lmp.exe tool provided with lammps. I am using hybrid potential (Tersoff and PCFF) for my simulation. The simulation runs well without any error but when I implement NPT ensemble, the density is supposed to converge but it’s not converging. Does…

Hi lammps user, I am performing lammps simulation, and I prepared my data file from material studio and then import it to lammps using msi2lmp.exe tool provided with lammps. I am using hybrid potential (Tersoff and PCFF) for my simulation. The simulation runs well without any error but when I implement NPT ensemble, the density is supposed to converge but it’s not converging. Does…

hi guys. I have a system with about 46000 atoms. I also have about 62000 bonds between atoms. when I open the data file in OVITO or VMD or by read_data in LAMMPS, I got this error: “Unknown identifier in data file: 60134 1 43973 43974” but there are no mistakes in that line. when I put lines with indexes more than “60134” behind the “61034”, those lines read correctly so it seems…