Dear all,
I am simulating a cylindrical confined system using fix_ wall/region command. I am getting error like"ERROR on proc 0: Particle on or inside surface of region used in fix wall/region (fix_wall_region.cpp:235)application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
"
My input script is
LATTICE
dimension 3
units lj
atom_style atomic
boundary f f p
lattice fcc 0.893151 origin 0.0 0.0 0.0
region 2 cylinder z 0 0 3.74 -5 5 side in
region 3 cylinder z 0 0 4.24224403 -5 5
create_box 2 2
create_atoms 2 region 2 basis 1 2 basis 2 2
mass * 1.0
label chandan
variable a loop 1
variable v equal 11+$a
log log.$v
variable t equal 1.20
group d type 2
velocity all create $t 376678 dist gaussian
pair_style lj/cut 4.3811
pair_coeff * * 1.0 1.0 3.0
pair_modify shift yes
neigh_modify delay 3 every 1 check yes
fix 1 all npt temp $t $t 0.5 z 1.0 1.0 100.0 drag 0.2
fix 2 all wall/region 3 lj93 4.86386 0.9462 2.5
compute 1 all msd
variable y equal atoms/vol
variable z equal sqrt(c_1[4])/(((4/v_y)^(1/3))/sqrt(2))
fix_modify 2 energy yes
thermo_style custom temp pe vol enthalpy v_y pxx pyy pzz press lx ly lz# f_2 pe ke etotal temp pe vol enthalpy v_den f_2 pxx pyy pzz press lx ly
dump 1 all custom 2000 log.dump$v id type x y z
timestep 0.004
restart 200000 restart.o$v
thermo 400
run 200000
uncompute 1
undump 1
next a
jump liq-sol.in chandan
Can any sorted out where the error???
Thanking
Dear all,
I am simulating a cylindrical confined system using fix_ wall/region
command. I am getting error like"ERROR on proc 0: Particle on or inside
surface of region used in fix wall/region
(fix_wall_region.cpp:235)application called MPI_Abort(MPI_COMM_WORLD, 1) -
process 0
"
My input script is
[...]
Can any sorted out where the error???
what are you going to offer as a bounty?
you have a meaningful error message. isn't that enough of a hint?
it is probably best to visualize your system to find out where things
are going wrong.
axel.
The doc page for fix wall/region has this note:
IMPORTANT NOTE: For all of the styles, you must insure that r is
always > 0 for all particles in the group, or LAMMPS will generate an
error. This means you cannot start your simulation with particles on
the region surface (r = 0) or with particles on the wrong side of the
region surface (r < 0). For the {wall/lj93} and {wall/lj126} styles,
the energy of the wall/particle interaction (and hence the force on
the particle) blows up as r -> 0. The {wall/colloid} style is even
more restrictive, since the energy blows up as D = r-R -> 0. This
means the finite-size particles of radius R must be a distance larger
than R from the region surface. The {harmonic} style is a softer
potential and does not blow up as r -> 0, but you must use a large
enough {epsilon} that particles always reamin on the correct side of
the region surface (r > 0).
Steve
Thank you sir for your precious time.