FW: Multilayer stacked Gaphene compression with a moving graphene layer using Fix move command

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1

Dear all,

I wanted to compress the stacked graphene layers by another graphene layer using fix move command. The concept is that one top moving graphene layer will compress the several stacked graphene layer. So, the top layer is moving down, and the bottom layer is fixed. I excluded the top and the bottom graphene layers from the NVT ensemble as they are acting as a compressive wall. I relaxed the stacked graphene layer in the middle of top and bottom (as top and bottom layers are being used for compression) after each compression step. But it seems that the top graphene layer can’t compress the stacked graphene layers. But as the interatomic interaction has been defined for all the system, it should compress the stacked graphene layers. But the top layer blows up after a few steps of simulation with ERROR: Lost atoms: original 4416 current 4278 (…/thermo.cpp:442). I have attached the input files of the simulation.

Regards,

Shiddartha Paul

Research Assistant

Institute of Micromanufacturing-Louisiana Tech university

Ruston, LA-71270

USA.

8L_only_bott_graphene_tetra_bilayer.lmp (166 KB)

CH.airebo (942 KB)

in.loadshear (6.64 KB)

2

you probably have overlapping groups. when i run your input, i get this warning:

WARNING: One or more atoms are time integrated more than once (src/modify.cpp:283)

that should not happen in your setup and explains the crash.

axel.

3

FYI, when i combine your two fix move commands into one, the input runs without crashing and the warning is gone.

axel.