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Another tweak

This commit is contained in:
Stan Gerald Moore 2023-10-16 15:17:46 -06:00
parent 8c7493d02a
commit dc67f25270
2 changed files with 10 additions and 10 deletions
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10
examples/snap/in.grid.snap
View File

@ -74,11 +74,11 @@ variable rmse_global equal "sqrt( &
(c_mygrid[8][1] - x[2])^2 + &
(c_mygrid[8][2] - y[2])^2 + &
(c_mygrid[8][3] - z[2])^2 + &
(c_mygrid[8][4] - c_b[2][1])^2 + &
(c_mygrid[8][5] - c_b[2][2])^2 + &
(c_mygrid[8][6] - c_b[2][3])^2 + &
(c_mygrid[8][7] - c_b[2][4])^2 + &
(c_mygrid[8][8] - c_b[2][5])^2 &
(c_mygrid[8][4] - C_b[2][1])^2 + &
(c_mygrid[8][5] - C_b[2][2])^2 + &
(c_mygrid[8][6] - C_b[2][3])^2 + &
(c_mygrid[8][7] - C_b[2][4])^2 + &
(c_mygrid[8][8] - C_b[2][5])^2 &
)"
thermo_style custom step v_B5atom v_B5grid v_rmse_global

10
examples/snap/in.grid.tri
View File

@ -94,11 +94,11 @@ variable B5grid equal c_mygrid[13][8]
# to atoms is not unnique for different processor grids
variable rmse_global equal "sqrt( &
(c_mygrid[13][4] - c_b[7][1])^2 + &
(c_mygrid[13][5] - c_b[7][2])^2 + &
(c_mygrid[13][6] - c_b[7][3])^2 + &
(c_mygrid[13][7] - c_b[7][4])^2 + &
(c_mygrid[13][8] - c_b[7][5])^2 &
(c_mygrid[13][4] - C_b[7][1])^2 + &
(c_mygrid[13][5] - C_b[7][2])^2 + &
(c_mygrid[13][6] - C_b[7][3])^2 + &
(c_mygrid[13][7] - C_b[7][4])^2 + &
(c_mygrid[13][8] - C_b[7][5])^2 &
)"
thermo_style custom step v_B5atom v_B5grid v_rmse_global