[lammps-users] running on a cluster

Dear Friends

I can run an input file of water molecules on a PC, but when I run the file on a cluster pair interaction energy and pressure is ‘non’.

Do you have any suggestion for solving this problem?




there is no principal difference between running on a pc
or running on a cluster. either you have a marginal starting
configuration that works or doesn't work depending on how
the spatial decomposition sorts atoms into domains, or
your binary on the cluster is miscompiled. try running the
cluster version with exactly the same number of processors
than what you used on the PC and if it still fails then the
binary is very likely broken. otherwise you should have a
careful look at your starting configuration and perhaps
remove close contacts or other causes of large forces.