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variable sname index h_molecule
units real
newton on
boundary p p p
processors 1 * *
atom_style wavepacket
read_data data.${sname}
#neighbor 2.0 nsq
pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press
pair_coeff * *
timestep 0.001
fix 1 all nve/awpmd
comm_modify vel yes
compute energies all pair awpmd/cut
variable eke equal c_energies[1]
variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
thermo 1
thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
run 10
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