PPPM out of range

[chenpingan]

hello I’m back.When I tried to compress a large number of TIP4P water molecules confined between two copper walls in LAMMPS, using one of the copper walls as a piston, I encountered a “pppm out of range” error. I would like to know how I can resolve this error. Also, after enabling the SHAKE constraint, it only recognizes “frozen” and not “size 3”. Is this normal?
I cannot upload attachments.Here is my script and data.
units metal
atom_style full
boundary p p f

bond_style zero
angle_style zero

read_data combined1217.data

change_box all z final -10 400
fix zwall all wall/reflect zlo -9 zhi 399

pair_style hybrid lj/cut/tip4p/long 1 2 1 1 0.1546 12 eam/alloy
kspace_style pppm/tip4p 1.0e-4
kspace_modify slab 3.0

neighbor 5.0 bin
neigh_modify delay 0 every 1 check yes one 20000 page 200000

pair_coeff 1 1 lj/cut/tip4p/long 0.008035 3.1589
pair_coeff 1 2 lj/cut/tip4p/long 0.0 0.0
pair_coeff 2 2 lj/cut/tip4p/long 0.0 0.0

bond_coeff 1 0.9572
angle_coeff 1 104.52

pair_coeff * * eam/alloy Cu.eam.alloy NULL NULL Cu

pair_coeff 1 3 lj/cut/tip4p/long 0.064658 2.72808
pair_coeff 2 3 lj/cut/tip4p/long 0 0

timestep 0.001

region culow block INF INF INF INF INF 0 units box
region cuhigh block INF INF INF INF 20 INF units box

group water type 1 2

group cu type 3
group cu2 region culow
group culow intersect cu cu2
group cu1 region cuhigh
group cuhigh intersect cu cu1

velocity culow set 0 0 0
velocity cuhigh set 0 0 0
fix fix_wall_bot culow setforce 0 0 0

fix s water shake 1.0e-4 100 0 b 1 2 3 4 a 1
fix 3 water nve

variable phi equal 0.5PI
variable Area equal lxly
variable Const equal 6.2415e-7
variable N_cuhigh equal count(cuhigh)
variable Freq_GHz equal 5.0
variable Omega equal 2.0PIv_Freq_GHz*1.0e-3 # rad/ps

— smooth ramp envelope: 0 → 1 over Nramp steps, then stay 1 —

variable env equal ramp(0.0,1.0)
variable Amp0_bar equal 1200.0
variable Amp_bar equal v_Amp0_barv_env
variable F_cuhigh equal (v_Amp_barsin(v_Omega*time+v_phi))v_Areav_Const/v_N_cuhigh
fix 4 cuhigh addforce 0.0 0.0 v_F_cuhigh
fix 5 cuhigh rigid/nve single torque * off off off force * off off on
compute zcom cuhigh com
thermo_style custom step time c_zcom[3]
thermo 200
run 200000

compute t_water water temp
compute zmin all reduce min z
compute zmax all reduce max z
compute kea all ke/atom
compute kemax all reduce max c_kea

thermo_style custom step time c_zmin c_zmax c_kemax c_zcom[3] v_F_cuhigh pe ke etotal
thermo 200

reset_timestep 0
unfix 4
variable F_cuhigh equal (v_Amp0_barsin(v_Omegatime+v_phi))v_Areav_Const/v_N_cuhigh
fix 4 cuhigh addforce 0 0 v_F_cuhigh

region r_measure block INF INF INF INF 0.0 INF units box
compute cc2d water chunk/atom bin/2d x 0.0 2.0 z 0.0 2.0 units box region r_measure
fix 6 all ave/chunk 1 5000 5000 cc2d density/number file profile_2d.txt

dump d_cavity all custom 5000 dump_cavitation.lammpstrj id type x y z vx vy vz fx fy fz

run 2000000
write_data cavitation_done.data

And my data example

LAMMPS data file via write_data, version 3 Mar 2020, timestep = 50000

61449 atoms
3 atom types
34468 bonds
1 bond types
17234 angles
1 angle types

0.0000000000000000e+00 1.0191999740000000e+02 xlo xhi
0.0000000000000000e+00 1.0191999740000000e+02 ylo yhi
-4.5000000000000000e+00 1.0750000000000000e+02 zlo zhi

Masses

1 15.9994
2 1.0079
3 63.546

Bond Coeffs # zero

1 0.9572

Angle Coeffs # zero

1 104.52

Atoms # full

18185 6062 2 5.8970000000000000e-01 5.3957494066259226e+00 5.8754376309660969e+00 2.8209827929058182e+00 0 1 0
18186 6062 2 5.8970000000000000e-01 5.2735830686406961e+00 5.8147913890156939e+00 2.8739610424513291e+00 0 1 0

62271 0 3 0.0000000000000000e+00 9.8255677659732115e+01 9.8548365577258480e+01 5.1955522701738893e+01 0 0 0
62405 0 3 0.0000000000000000e+00 1.0176880805728750e+02 9.1506355505629003e+01 5.3316407771024259e+01 0 0 0

Velocities

18185 5.8227089357707786e+00 5.4587856506269072e-03 1.5509951825935708e+00
18186 -3.3355560381315850e+00 -5.7384542532681380e+00 -5.5389124263670517e+00
62271 -6.8613483548604581e-01 -2.9379291516950130e+00 -7.7589684423795116e-02
62405 2.3810222897326483e-01 1.7816073540178468e+00 1.4950621139179232e+00

Bonds

1 1 5998 5999
2 1 5998 6000

34467 1 50602 50603
34468 1 50602 50604

Angles

1 1 5999 5998 6000
2 1 1877 1876 1878

[chenpingan]

Sometimes, errors involving the loss of atoms can also occur.

[akohlmey]

I have to repeat my response to a previous post of yours Bond atoms 16825 16826 missing - #2 by akohlmey . If you want any meaningful help from people here, you have to make an effort to comply with the guidelines that we have put together and make it easier to help you. The more effort it takes to understand your problem, the less likely you will get an answer beyond this kind of reminder.

It applies here as well. Specifically, your quoted text is not properly formatted and partially unreadable, you don’t report your LAMMPS version (but there is a hint that you are possibly using a very old version) and platform and there are parts that don’t make any sense and are lacking significant context. For example:

@chenpingan

Also, after enabling the SHAKE constraint, it only recognizes “frozen” and not “size 3”

What does that mean? and in what is that in reference to? Neither the word “frozen” nor the word “size” appear anywhere in the fix shake documentation.

@chenpingan

I cannot upload attachments.

This has been discussed many times: you can always upload your files to a folder on Google drive, Dropbox, Microsoft One Drive or similar services and then enable sharing for that folder and post the “shareable” link here.

[chenpingan]