[gmx-users] mdrun error
jalemkul at vt.edu
Sun Sep 1 19:23:58 CEST 2019
On 9/1/19 7:02 AM, m g wrote:
> Dear Justin,
There are many other people on this list, and I don't always have answers :)
> 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:
What GROMACS version are you using? CPU or GPU? Does the simulation work
without the walls? You need to provide a lot more diagnostic
information. This is a cryptic error that suggests something very
fundamental is wrong. That also makes it very hard to diagnose.
If you're not using the latest version of GROMACS, start there. I recall
some bug fixes that may be relevant. If the error is reproducible in
2019.3, please post a more complete description of what you're doing.
> 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
Justin A. Lemkul, Ph.D.
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