------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 14 | Run on 11/29/2017 at 18:14:30 | Executable path: pmemd.MPI | Working directory: /net/scratch/people/plgmauram/cb6_ch/windows/a00 | Hostname: p0589 [-O]verwriting output File Assignments: | MDIN: mdin | MDOUT: mdout.02 | INPCRD: rst.01 | PARM: solvated.prmtop | RESTRT: rst.02 | REFC: solvated.inpcrd | MDVEL: mdvel | MDEN: mden.02 | MDCRD: traj.02 | MDINFO: mdinfo.02 |LOGFILE: logfile | MDFRC: mdfrc Here is the input file: Production, NPT. &cntrl imin = 0, ntx = 5, irest = 1, ntpr = 500, ntwr = 2500000, ntwx = 500, ntwprt = 0, ntxo = 1, ioutfm = 1, iwrap = 1, ntf = 2, ntc = 2, cut = 9.0, ntt = 3, gamma_ln = 1.0, ig = -1, ntp = 1, barostat = 1, nstlim = 2500000, dt = 0.002, temp0 = 298.15 ntr = 1, restraint_wt = 50.0, restraintmask = ':3-5', nmropt = 1, pencut = -1, / &wt type = 'END', / DISANG=disang.rest LISTOUT=POUT / Note: ig = -1. Setting random seed to 697085 based on wallclock time in microseconds and disabling the synchronization of random numbers between tasks to improve performance.