Hi Gromacs Users, when I am trying to run the simulation I am getting the following error:
mpispawn.c:303 Unexpected exit status Child exited abnormally! Killing remote processes...DONE I read about this online and it says that simulation is running out of memory and it depends upon the grid spacing. It also talks about PP/PME ratio. But I am not able to figure how to make that changes in the mdp file? title = bilayer cpp = /lib/cpp include = define = -DFLEXIBLE integrator = md emstep = 0.1 emtol = 10.0 nstcgsteep = 10 dt = 0.001 nsteps = 2000000 nstxout = 10000 nstvout = 10000 nstlog = 10000 nstenergy = 10000 nstxtcout = 10000 xtc_grps = energygrps = nstlist = 10 ns_type = grid pbc = xyz rlist = 1.0 vdw-type = Cut-off rvdw = 1.0 coulombtype = PME rcoulomb = 1.0 DispCorr = EnerPres fourierspacing = 0.1 pme_order = 6 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = yes tcoupl = Berendsen tc_grps = system tau_t = 1.0 ref_t = 300 Pcoupl = Berendsen Pcoupltype = isotropic tau_p = 4.0 compressibility = 4.5e-5 ref_p = 1.0 gen_vel = yes gen_temp = 300 gen_seed = 173529 constraints = none constraint_algorithm = lincs lincs_order = 8 lincs_iter = 2 Regards, Shivkumar Bale
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