sample from NVT &cntrl ipimd = 2 ntb = 1,cut = 7.0, temp0 = 298.15, tempi = 298.15, ntt = 4, nchain = 4, dt = 0.0001, nstlim = 10000, nscm = 1000, ntx = 5, irest = 1, ntwx = 10, ntwr = 10, ntpr = 10, / &ewald skinnb = 2.0 /