I need to continue calculations that I have run in another lab. The LAMMPS version that is installed on my new lab’s cluster is the 29sep20021 while it was 9aug2019 on the previous one.
The calculation crashes after the 1st step when I use read_restart to read old restart. LAMMPS warns me about the version problem and switch to compatibility mode. Unfortunately, it does not work (out of range atoms)
I try to do a restart2data but then I have "Invalid bond type in Bonds section of data file ".
My system is water molecules in porous silica, i.e. 2 bond types (O-H for silica and O-H for water)
I have a look at the data file. It creates new type of bonds for each water molecules. but the header specifies bond types = 2.
Is there a way to restart my previous calculations or is it easier to install the 2019 version ?
Thanks for your help,