Step Temp E_pair E_mol TotEng Press 0 0 0 13.333352 13.333352 0.000000 1 5.3608758 0 13.253402 13.3333 3.652354 -- Step Temp E_pair E_mol TotEng Press 0 5.3608758 0 13.253402 13.3333 3.652354 1 21.387062 0 13.014383 13.333137 14.570964 -- Step Temp E_pair E_mol TotEng Press 1 5.3608758 0 13.253402 13.3333 3.652354 2 21.387062 0 13.014383 13.333137 14.570964