#info all out log
units  metal
atom_style  atomic
boundary    p p p
atom_modify    map hash
read_data  ace_compute_struct.data
mass  1 1.00
mass  2 14.00
mass  3 15.999

pair_style     zero 5.7
pair_coeff     * *


compute     ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
fix         ace all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector

thermo 1
thermo_style    custom &
        pe            pxy     c_ace[1][1] c_ace[1][2]
thermo_modify   norm no
run 0

uncompute   ace
unfix       ace