Simulation of Liquid Atoms on Solid Slab

Hi,
I have system with 1010 liquid molecules of Argon on top of a solid slab (3920 atoms). The dimension of simulation is

0 42.860000043284502 xlo xhi periodic
0 42.860000043284502 ylo yhi periodic
0 120.485931 zlo zhi fixed

The dimension of solid slab is

0 42.860000043284502 x
0 42.860000043284502 y
0 39.2 z

My liquid molecules are placed on top of this slab using density at 119.8K upto z = 80 A.

I want to run Berendsen’s thermostat for 100,000 at same temperature and then want to run 50,000 time steps of non thermostat equilibrium.

I tried following step

fix 1 liquid temp/berendsen 119.8 119.8 20
thermo 10000
thermo_style custom step temp press pe ke etotal epair vol

dump 1 liquid atom 500 dump.out
run 100000
unfix 1

fix 2 liquid nve
run 150000

But gave error “ERROR: Lost atoms: original 4930 current 4029 (thermo.cpp:385)”

Please let me know how to fix this issue…

Thanks,

Hi,
I have system with 1010 liquid molecules of Argon on top of a solid
slab (3920 atoms). The dimension of simulation is

0 42.860000043284502 xlo xhi periodic
0 42.860000043284502 ylo yhi periodic
0 120.485931 zlo zhi fixed

The dimension of solid slab is

0 42.860000043284502 x
0 42.860000043284502 y
0 39.2 z

My liquid molecules are placed on top of this slab using density at 119.8K
upto z = 80 A.

I want to run Berendsen’s thermostat for 100,000 at same temperature and
then want to run 50,000 time steps of non thermostat equilibrium.

I tried following step

fix 1 liquid temp/berendsen 119.8 119.8 20
thermo 10000
thermo_style custom step temp press pe ke etotal epair vol

dump 1 liquid atom 500 dump.out
run 100000
unfix 1

fix 2 liquid nve
run 150000

But gave error "ERROR: Lost atoms: original 4930 current 4029
(thermo.cpp:385)"

Please let me know how to fix this issue..

you start by reading the documentation and mailing list archives.

this is one of the most reported error message
and almost always it is due to some error in
the input or system setup.

impossible to say which is which with the
incomplete information you provide. i can't
read minds.

axel.