Bond atoms 46 47 missing on proc 0 at step 1

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1

Hello everyone

I’m simulating water droplet on a copper flat surface

water molecules were created externally via a Fortran code

I’m receiving this message at the beginning of simulation

Step Temp E_pair E_ mol TotEng Press

0 100 6.6574955e+15 0 6.6574955e+15 8.1928902e+15

ERROR on proc 0: Bond atoms 46 47 missing on proc 0 at step 1 (…/ntopo_bond_all.cpp:63)

the values of pressure and energies are very high

any one can help solving this problem…. Thanks in advance

here is the simulation script

# Program lammps

units real

dimension 3

boundary p p p

atom_style full

read_data droplet3.txt

include forcefield.SPC

lattice fcc 3.597

region 1 block 0. 100. 0. 10. 0. 100.

create_atoms 3 region 1

variable Text equal 100.0

variable Pext equal 1.0

velocity all create ${Text} 1234

neighbor 2.0 bin

neigh_modify every 1 delay 0 check yes

timestep .02

fix constrain all shake 1.0e-4 100 0 b 1 a 1

fix integrate all nvt temp {Text} {Text} 100.0

thermo 1

dump 1 all atom 1 dump.flow

run 10000

2

Hello everyone

I’m simulating water droplet on a copper flat surface

water molecules were created externally via a Fortran code

I’m receiving this message at the beginning of simulation

Step Temp E_pair E_ mol TotEng Press

0 100 6.6574955e+15 0 6.6574955e+15 8.1928902e+15

ERROR on proc 0: Bond atoms 46 47 missing on proc 0 at step 1 (…/ntopo_bond_all.cpp:63)

the values of pressure and energies are very high

those high values are the important hint: this is only possible, when you have atoms that are very close; either directly or via periodic boundary conditions. so you have to review your initial geometry.

axel.