# 3d Lennard-Jones melt - MDI driver script

variable        x index 5
variable        y index 5
variable        z index 5

units           lj
atom_style      atomic
atom_modify     map array

read_data       data.snapshot

velocity        all create 1.44 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    delay 0 every 1 check yes

fix             1 all nve

fix             2 all mdi/qm add no every 100 virial yes

compute         1 all pressure NULL virial
variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3

thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]

thermo          100

dump            1 all custom 100 dump.snapshot.driver.plugin &
                id type x y z f_2[1] f_2[2] f_2[3]
dump_modify     1 sort id

mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
                infile in.snapshot.engine &
                extra "-log log.snapshot.engine.plugin" &
                command """
                run 300 pre no post no every 100
                "print 'QM eng = $(f_2/atoms)'"
                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
                """