Hi, Axel,

Thank you for your reply!

I simplify my simulation with this input file:

##### Begin

# 3d ideal wall move with semi-spherical-tip

units real

dimension 3

boundary p p p

atom_style atomic

# Set Up Simulation Box

region box block -500.0 500.0 -500.0 500.0 -500.0 500.0 units box

create_box 1 box

# Tip Section

lattice fcc 5.4051 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1

# define region

region sphere sphere 0.0 0.0 100.0 50.0 units box

region bottom_box block INF INF INF INF INF 100.0 units box

region fixed block INF INF INF INF 80.0 100.0 units box

region mobile block INF INF INF INF INF 80.0 units box

region tip intersect 2 sphere bottom_box

region tip-fixed intersect 2 sphere fixed

region tip-mobile intersect 2 sphere mobile

create_atoms 1 region tip

# define groups

group tip region tip

group tip-mobile region tip-mobile

group tip-fixed region tip-fixed

# Mass

mass 1 40.0

# pair potentials

# pair_style eam/alloy

# pair_coeff * * Au-Grochola-JCP05.eam.alloy Au

pair_style lj/cut 8.5125

pair_coeff 1 1 0.23805 3.405 8.5125

# temp controllers

compute new1 tip-mobile temp

# define variables

variable tip_fixed_xx equal xcm(tip-fixed,x)

variable tip_fixed_xy equal xcm(tip-fixed,y)

variable tip_fixed_xz equal xcm(tip-fixed,z)

variable dx equal xcm(tip-fixed,z)-90.707265 ##### displacement of top

# define wall

region leftwall block INF -50.0 INF INF 0.0 INF units box side out move NULL NULL v_dx

region rightwall block 50.0 INF INF INF 0.0 INF units box side out move NULL NULL v_dx

timestep 1.0

thermo_style custom step temp pe ke etotal press vol v_tip_fixed_xx v_tip_fixed_xy v_tip_fixed_xz v_dx

thermo 200

thermo_modify temp new1

dump 1 all xyz 200 tip.xyz

# Step1: Normal movement

velocity tip-mobile create 300.0 482748 temp new1

velocity tip-fixed set 0.0 0.0 0.0 units box

fix 1 tip-mobile nvt temp 300.0 300.0 0.1

# fix 2 tip-fixed rigid single torque 1 off off off

fix 3 tip-fixed move linear NULL NULL -0.001

fix 4 tip-mobile wall/region leftwall lj93 0.0005 6.0 10.0

fix 5 tip-mobile wall/region rightwall lj93 0.0005 6.0 10.0

run 50000

unfix 1

unfix 3

unfix 4

unfix 5

##### END

I still get the error message:

[node2:24089] *** An error occurred in MPI_Allreduce

[node2:24089] *** on communicator MPI_COMM_WORLD

[node2:24089] *** MPI_ERR_TRUNCATE: message truncated

[node2:24089] *** MPI_ERRORS_ARE_FATAL (your MPI job will now abort)