read_restart

Dear lammps users,

I have a question about the read_restart command. My model is a pristine single crystal Al nanopillars with a length-to-diameter ratio of 2:1, at first, the energy was minimized, then the arrangement was relaxed for 10000 time steps at 10 K. After that, uniaxial compression was performed by imposing compressive displacements to atoms along the z-direction that varied linearly from zero at the bottom to a maximum value at the top layers. the simulation was performed in constant NVT ensemble.

I wrote restart file after relaxing and when I used the relaxed configuration to perform compression directly, the result was tensile! Other parts were the same. I attached the two input files, you can test them.

Hope to get some advice from you.

Best wishes,
Michelle

in.Al (1.98 KB)

restart.Al (1.43 KB)

Al_zhou.eam.alloy (723 KB)

I wrote restart file after relaxing and when I used the relaxed configuration to perform compression directly, the result was
tensile!

I’m not sure what this means. You have a system with shrink wrap boundaries and

“compress it” by changing the box. Then you write a restat file and when you

run from the restart file, the system expands?

With shrink wrap boundaries, you can’t compress a system by chagning the box.

The atoms will go where they want to go, and the box will continuously

change to bound them. If somehow your sysetm is “compressed”, there

is nothing to keep it from expanding whether it starts from a restart file

or not.

Re: your make Q, there is an entire section of the manual on how to build

LAMMPS with make.

Steve