[gmx-users] mdrun error

m g dr_m_ganj at yahoo.com
Sun Sep 1 13:02:40 CEST 2019


Dear Justin, I'm simulating a system with "wall" for z direction, but I gave this error in minimization step "software inconsistency error: lost particles while sorting",.Would you please help me? I used the following parameter:

integrator      =steep       

emtol               = 100.0emstep              = 0.01nsteps                = 5000nstlist               = 1cutoff-scheme       = Verletns_type               = gridrlist               = 1.2    coulombtype         = PMErcoulomb            = 1.2vdwtype             = cutoffvdw-modifier        = force-switchrvdw-switch         = 1.0rvdw                = 1.2            DispCorr            = nopbc                 =xy                    nwall               = 2wall_type           = 10-4wall_r_linpot       = 1wall_atomtype       = ca  cawall_density        = 60  60wall_ewald_zfac     = 3ewald-geometry      = 3dc

Thanks,Ganj



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