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Merge remote-tracking branch 'refs/remotes/origin/develop' into mala

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# Conflicts:
#	src/KOKKOS/kokkos_type.h
This commit is contained in:
Lenz Fiedler
2024-12-05 15:23:21 +01:00
parent 1c9d62543b cd16308d71
commit b146a1d59b
5709 changed files with 600194 additions and 283536 deletions
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12
examples/snap/in.grid.snap
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@ -67,18 +67,18 @@ compute mygridlocal all sna/grid/local grid ${ngrid} ${ngrid} ${ngrid} &
# define output
variable B5atom equal c_b[2][5]
variable B5atom equal C_b[2][5]
variable B5grid equal c_mygrid[8][8]
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

12
examples/snap/in.grid.tri
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@ -87,18 +87,18 @@ compute mygridlocal all sna/grid/local grid ${ngridx} ${ngridy} ${ngridz} &
# define output
variable B5atom equal c_b[7][5]
variable B5atom equal C_b[7][5]
variable B5grid equal c_mygrid[13][8]
# do not compare x,y,z because assignment of ids
# 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

2
examples/snap/in.snap.compute
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@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*]
# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
compute vbsum all reduce sum c_vb[*]
# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
variable db_2_25 equal c_db[2][25]
variable db_2_25 equal C_db[2][25]
# set up compute snap generating global array

2
examples/snap/in.snap.compute.quadratic
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@ -70,7 +70,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*]
# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
compute vbsum all reduce sum c_vb[*]
# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
variable db_2_100 equal c_db[2][100]
variable db_2_100 equal C_db[2][100]
# set up compute snap generating global array