in.h_atom.spe.bohr
b826d2958ef1efficient_neuronet

in.h_atom.spe.bohr
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			variable sname index h_atom.bohr
			log ${sname}.spe.log

			units electron
			newton on
			boundary p p p

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 1.0
			pair_coeff * *

			communicate single vel yes

			compute energies all pair eff/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
			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)

			compute effTemp all temp/eff
			compute effPress all pressure effTemp

			thermo 1
			thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
			thermo_modify temp effTemp press effPress

			run 0