Hello, I am running MDs on a linux PC with OpenSuse, using:
mpirun -np 4 mdrun -v -dlb auto -reprod .... If I repeat the calculation on the same PC, I get the same result. If I change to another PC with RedHat I get a different result. More specifically, I am calculating a deviation from experiment, which varies by ~20 % on changing operating systems (pretty much the same hardware on both PCs). Is there any way to avoid such variations? I guess I am missing something in the mdp file, which is: cpp = /usr/bin/cpp -traditional integrator = sd tinit = 0 dt = 0.002 nsteps = 1000000 nstcomm = 1 nstcalcenergy = 1 nstxout = 5 nstvout = 100 nstlog = 100 nstenergy = 100 nstlist = 5 ns_type = grid pbc = xyz rlist = 0.9 optimize_fft = yes coulombtype = pme rcoulomb = 0.9 epsilon-r = 1 rvdw = 0.9 constraints = all-bonds constraint-algorithm = Lincs unconstrained-start = yes lincs-warnangle = 30 tc_grps = System tau_t = 0.1 ref_t = 300.0 Pcoupl = parrinello-rahman tau_p = 2 compressibility = 4.5e-05 ref_p = 1.0 gen_vel = yes gen_temp = 300.0 gen_seed = 173529 Many thanks for your help, Igor
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