[lammps-users] memory error


With reference to my following email, I think I have got the answer to it. It seems like since I am using all cores per node, and process is trying to allocate more than 2 GB, it’s happening.


Sorry for the premature question.


There is no way for a system with 5K atoms that LAMMPS should
be attempting to allocate 2 Gb arrays for "binhead" in the neighbor
routines. Whether on one proc or many cores/node.
Something else must be wrong with your simulation.

I would first try to run on one proc and see how much memory LAMMPS
says it is using. Then go to 2 procs, etc. The memory per proc
should decrease, and never be anywhere near 2 Gb.