diff --git a/examples/PACKAGES/pace/in.pace.product b/examples/PACKAGES/pace/in.pace.product index 11049ee922..1ba1fc679c 100644 --- a/examples/PACKAGES/pace/in.pace.product +++ b/examples/PACKAGES/pace/in.pace.product @@ -1,36 +1,36 @@ -# simple test of fcc Cu with ACE product +# simple test of fcc Cu with ACE product -units metal -atom_style atomic +units metal +atom_style atomic -neighbor 0.3 bin -neigh_modify every 2 delay 10 check yes +neighbor 0.3 bin +neigh_modify every 2 delay 10 check yes -variable a equal 3.597 -lattice fcc $a -region box block 0 4 0 4 0 4 -create_box 1 box -create_atoms 1 box +variable a equal 3.597 +lattice fcc $a +region box block 0 4 0 4 0 4 +create_box 1 box +create_atoms 1 box -mass 1 26.98 +mass 1 26.98 -pair_style pace product +pair_style pace product pair_coeff * * Cu-PBE-core-rep.ace Cu velocity all create 300 8728 loop geom timestep 0.0005 -fix 1 all nve +fix 1 all nve -compute eatom all pe/atom -compute energy all reduce sum c_eatom -variable delenergy equal c_energy-pe +compute eatom all pe/atom +compute energy all reduce sum c_eatom +variable delenergy equal c_energy-pe -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press -thermo 10 +thermo 10 thermo_style custom step temp epair etotal press v_delenergy v_delpress -run 100 +run 100 diff --git a/examples/PACKAGES/pace/in.pace.recursive b/examples/PACKAGES/pace/in.pace.recursive index 1d6d9116f0..5d299fb033 100644 --- a/examples/PACKAGES/pace/in.pace.recursive +++ b/examples/PACKAGES/pace/in.pace.recursive @@ -1,36 +1,36 @@ -# simple test of fcc Cu with ACE recursive +# simple test of fcc Cu with ACE recursive -units metal -atom_style atomic +units metal +atom_style atomic -neighbor 0.3 bin -neigh_modify every 2 delay 10 check yes +neighbor 0.3 bin +neigh_modify every 2 delay 10 check yes -variable a equal 3.597 -lattice fcc $a -region box block 0 4 0 4 0 4 -create_box 1 box -create_atoms 1 box +variable a equal 3.597 +lattice fcc $a +region box block 0 4 0 4 0 4 +create_box 1 box +create_atoms 1 box -mass 1 26.98 +mass 1 26.98 -pair_style pace recursive +pair_style pace recursive pair_coeff * * Cu-PBE-core-rep.ace Cu velocity all create 300 8728 loop geom timestep 0.0005 -fix 1 all nve +fix 1 all nve -compute eatom all pe/atom -compute energy all reduce sum c_eatom -variable delenergy equal c_energy-pe +compute eatom all pe/atom +compute energy all reduce sum c_eatom +variable delenergy equal c_energy-pe -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press -thermo 10 +thermo 10 thermo_style custom step temp epair etotal press v_delenergy v_delpress -run 100 +run 100