variable	sname index h_molecule
log		${sname}.spe.log

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 		0