Simulation unstable error

Dear all,

I am having issues trying to create 2 types of particles in atom_style ellipsoid that leads to the following error:

ERROR on proc 0: Non-numeric atom coords - simulation unstable (…/domain.cpp:522)

I would appreciate any guidance. Please find the simple script that reproduces the error below.

Many thanks for your time,

Anna

units lj
log simulation.log
atom_style ellipsoid
region box block -100 100 -100 100 -100 100
boundary p p p
create_box 2 box
create_atoms 1 random 1 12345 NULL
create_atoms 2 random 1 12345 NULL
group ball1 type 1
group ball2 type 2
set group ball1 shape 3 3 3
set group ball2 shape 2 2 2
neighbor 0.3 bin
atom_modify sort 0 0
restart 1000 test.restart
compute orient all property/atom quati quatj quatk quatw
compute shape all property/atom shapex shapey shapez
dump 1 all custom 100 ellipsoid.dump id type x y z &
c_orient[1] c_orient[2] c_orient[3] c_orient[4] &
c_shape[1] c_shape[2] c_shape[3]

pair_style gayberne 1.0 1.0 1.0 10.0
pair_coeff * * 1.0 1.0 1 1 1 1 1 1
fix 1 all nve/asphere #NVE ensemble
fix 2 all langevin 1.0 1.0 1.0 278111 ###Langevin integrator Tstart Tstop 1/friction rndseed
thermo_style custom step temp press pe ke etotal enthalpy vol density
thermo 1000

timestep 0.001

run 1000

Dear all,

I am having issues trying to create 2 types of particles in atom_style ellipsoid that leads to the following error:

ERROR on proc 0: Non-numeric atom coords - simulation unstable (../domain.cpp:522)

I would appreciate any guidance. Please find the simple script that reproduces the error below.

Many thanks for your time,

Anna

units lj
log simulation.log
atom_style ellipsoid
region box block -100 100 -100 100 -100 100
boundary p p p
create_box 2 box
create_atoms 1 random 1 12345 NULL
create_atoms 2 random 1 12345 NULL

you are creating two "random" atoms with with the exact same seed. you
are getting *exactly* what you are asking for. just check out the
first frame of your dump file. what do you think is the purpose of the
random number generator seed? have you checked what it says about it
in the "create_atoms" documentation? please check again.

axel.