Dear sir
When I used the following command to calculate the energy of the atoms contained in each chunk, an error occurred.
compute E all chunk/atom bin/1d z lower 2.867
compute EK all ke/atom
compute EP all pe/atom
fix Eke all ave/chunk 1 2000 2000 E c_EK file ke
fix Epe all ave/chunk 1 2000 2000 E c_EP file pe
ERROR: Fix ave/chunk compute does not calculate per-atom values (…/fix_ave_chunk.cpp:294)
Last command: fix Eke all ave/chunk 1 2000 2000 E c_EK file ke
Before this, I used the following command to calculate the stress and it worked well.I don’t understand what went wrong, I hope you can give me some guidance。
compute stress c7h16 chunk/atom bin/1d z lower 2
compute C6 c7h16 stress/atom
compute V2 c7h16 voronoi/atom
fix 12 c7h16 ave/chunk 1 1 1 stress c_C6[4] c_C6[5] c_C6[6] c_V2[1] file stress