out of range atoms -cannot compute kspace pppm

Dear all,

I am trying to simulate Mn02 at npt but getting the error out of range atoms - cannot compute kspace pppm. I have copied my file below. Please suggest the possible changes.

echo both
log output.log
units real
dimension 3
boundary p p p
atom_style full
#atom_modify map array
kspace_style pppm 0.0001

variable a equal 4.40079
variable c equal 2.924859
variable a1 equal 4.0*{a} variable c1 equal 4.0*{c}

lattice custom 1.0 origin 0.0 0.0 0.0&
a1 4.40079 0.0 0.0&
a2 0.0 4.40079 0.0&
a3 0.0 0.0 2.924859&
basis 0.132 0.250 0.112&
basis 0.763 0.250 0.062&
basis 0.988 0.250 0.783

region box block 0.0 {a1} 0.0 {a1} 0.0 ${c1} units box

create_box 2 box
create_atoms 2 box &
basis 1 1 &
basis 2 2 &
basis 3 2

neighbor 2 bin
neigh_modify every 1 delay 0 check yes

pair_style born/coul/long 10.0 10.0
pair_coeff 1 1 23530.50 0.156 0.0 16.00 0.0
pair_coeff 1 2 15538.20 0.195 0.0 22.00 0.0
pair_coeff 2 2 11782.76 0.234 0.0 30.22 0.0

mass 1 54.93
mass 2 15.99

set type 1 charge 0.8
set type 2 charge -0.4

variable Nfreq equal 1000

minimize 1.0e-5 1.0e-7 1000 10000

timestep 1

– run at constant pressure (Nose-Hoover)–

fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0

– ALTERNATELY, run at constant volume (Nose-Hoover) –

fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1

– ALTERNATELY, run at constant volume using Langevin dynamics. –

– (This is good for sparse CG polymers in implicit solvent.) –

fix fxLAN all langevin 300.0 300.0 5000 48279

fix fxNVE all nve #(<–needed by fix langevin)

– Now, finally run the simulation –

thermo 1000
thermo_style custom step temp pe ke density

dump dump_id all custom ${Nfreq} x*.dat id type x y z
dump_modify dump_id first yes sort id pad 8

run 5000000

Any kind of help will be invaluable for me.

Thanks in advance.

Dear all,

I am trying to simulate Mn02 at npt but getting the error out of range atoms - cannot compute kspace pppm. I have copied my file below. Please suggest the possible changes.

​please search the mailing list archives. there should be man suggestions what to do, as this is a frequently discussed topic.

axel.​