in.h_molecule
532a4e66fb6blammps-icms

in.h_molecule
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			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

			communicate single 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