Multilayer stacked Gaphene compression force calculation

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. I have used compute ID force/tally to compute force between compressing layer and the graphene structure, but I have got zero force. But there should be nonzero force. I have attached the input script.

Regards,

Shiddartha Paul

Research Assistant

Institute of Micromanufacturing-Louisiana Tech university

Ruston, LA-71270

USA.

in.loadshearV2 (8.09 KB)

8L_only_bott_graphene_tetra_bilayer.lmp (166 KB)

CH.airebo (942 KB)

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. I have used compute ID force/tally to compute force between compressing layer and the graphene structure, but I have got zero force. But there should be nonzero force. I have attached the input script.

please look carefully at your output/logfile. LAMMPS will report, that you are using compute force/tally with an incompatible pair style. please see the documentation of compute force/tally for more details. since no forces are tallied in that case, the reported force is zero.

axel.