log.none-fourier-simple-c
756c87c7d907efficient_neuronet

log.none-fourier-simple-c
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			Step Temp E_pair E_mol TotEng Press
			0 0 0 -22.22232 -22.22232 0.000000
			1 143.92084 0 -24.431993 -22.286989 98.052988
			--
			Step Temp E_pair E_mol TotEng Press
			0 143.92084 0 -24.431993 -22.286989 98.052988
			1 507.91996 0 -30.036506 -22.466441 346.044890
			--
			Step Temp E_pair E_mol TotEng Press
			1 143.92084 0 -24.431993 -22.286989 98.052988
			2 507.91996 0 -30.036506 -22.466441 346.044890