Segementation fault error while modeling atom bombardment over bulk strucuture using Reaxx FF.

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1

Hi,

I am getting the Segmentation fault error while perform my simulation modeling of atom bombardment over bulk structure using reaxFF. I am attaching my input file below.

REAX potential for HCB system

…

units real

atom_style charge

read_data data.BCH

#read_restart restart_ID_10054630.50000.dens17

pair_style reax/c lmp_control

pair_coeff * * ffield.reax.hcb B C H C

mass 1 10.811

mass 2 12.0107

mass 3 1.008

mass 4 12.0107

############################## grouping

group BB type 1

group CC type 2

group HH type 3

group CC2 type 4

##############velocity

velocity BB create 300 4928191 rot yes dist gaussian

velocity CC create 300 4928934 rot yes dist gaussian

velocity HH create 300 4928595 rot yes dist gaussian

velocity CC2 set 0.0 0.0 -0.2 units box

#----------------------Thermo--------------

thermo 10

thermo_style custom step temp pe etotal press vol pxx pyy pzz lx ly lz xy xz yz

neighbor 0.3 bin

neigh_modify every 2 delay 0 check no

restart 5000 restart.*.dens17

2

Hi,

I am getting the Segmentation fault error while perform my simulation modeling of atom bombardment over bulk structure using reaxFF. I am attaching my input file below.

REAX potential for HCB system

…

units real

atom_style charge

read_data data.BCH

#read_restart restart_ID_10054630.50000.dens17

pair_style reax/c lmp_control

pair_coeff * * ffield.reax.hcb B C H C

mass 1 10.811

mass 2 12.0107

mass 3 1.008

mass 4 12.0107

############################## grouping

group BB type 1

group CC type 2

group HH type 3

group CC2 type 4

##############velocity

velocity BB create 300 4928191 rot yes dist gaussian

velocity CC create 300 4928934 rot yes dist gaussian

velocity HH create 300 4928595 rot yes dist gaussian

velocity CC2 set 0.0 0.0 -0.2 units box

#----------------------Thermo--------------

thermo 10

thermo_style custom step temp pe etotal press vol pxx pyy pzz lx ly lz xy xz yz

neighbor 0.3 bin

neigh_modify every 2 delay 0 check no

restart 5000 restart.*.dens17

3

Could also try the Kokkos version of ReaxFF and see if the problem persists.

Stan

4

Hi
Which BCH reaxff force field are you using ? The one from

CBN.ff: (C/H/B/N)

Sung Jin Pai, Byung Chul Yeoa and Sang Soo Han Reactive force field for the improved design of liquid CBN hydrogen storage materials Phys. Chem. Chem. Phys., 2016, 18, pp 1818-1827

  • forcefield for studying liquid CBN (carbon-boron-nitrogen) hydrogen-storage materials.
  • Branch: combustion.
If yes, it could not be suitable for your problem while Hydrogen Boron bonds are not included, if I well remember. If true it can induce such « segmentation fault »