Bonds problem after a restart2data on restarts of an earlier version of lammps

LAMMPS LAMMPS General Discussion
#1

Hello everyone,

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,

Yann

#2

I would install the same version and use the write_data command to create a plain-text input from your binary restart. Then you are good to go with the latest version of LAMMPS.

#3

Binary restart files are not guaranteed to be portable between LAMMPS versions. You need a LAMMPS binary of the exact same version and compiled with the exact same settings to be able to read it reliably and convert it to a (portable) data file.

#4

Thanks. I’ll go with the write_data of the earlier version then !