NPT production &cntrl imin = 0, ntx = 7, irest = 1, ntpr = 1000, ntwr = 100000, ntwx = 1000, ntf = 1, ntc = 2, ntb = 2, iwrap=1, nstlim = 2500000, dt = 0.002, temp0 = 300.0, ntt = 3, gamma_ln = 2, ntp = 1, pres0 = 1.0, taup = 5.0, icfe=1, clambda = 0.50, ifmbar=1, bar_intervall=10, bar_l_min=0.48, bar_l_max=0.52, bar_l_incr=0.02, logdvdl=1, ifsc=1, crgmask='', scmask='', &end