about pair hybrid/overlay sw airebo KC

Hi all,

I am doing the simulation consists of graphene bilayer and water, I want to use Airebo and KC potentials for intralayer and interlayer of graphene respectively, and mW (coarse-grained) model for water, so, here is the potential part of my input file, then, I just have equilibrated the structure, but it failed without error information shown. (I have also tried the same simulations using other potentials, like SPC/E for water, it works well, so the failure must be caused by mixing of the three potentials). By the way, LAMPS 16Mar18 is what I am using.

###INPUT######

C is 1,water (mW) is 2########

pair_style hybrid/overlay airebo 2.0 kolmogorov/crespi/full 16.0 lj/cut 12.0 sw

pair_coeff * * sw mW.sw NULL mW

pair_coeff 1 1 none

pair_coeff * * airebo CH.airebo C NULL

pair_coeff * * kolmogorov/crespi/full CC.KC-full C NULL

pair_coeff 1 2 lj/cut 0.0041 3.19

Could anyone help me?

Thanks,
Shizhe

Hi all,

I am doing the simulation consists of graphene bilayer and water, I want to use Airebo and KC potentials for intralayer and interlayer of graphene respectively, and mW (coarse-grained) model for water, so, here is the potential part of my input file, then, I just have equilibrated the structure, but it failed without error information shown. (I have also tried the same simulations using other potentials, like SPC/E for water, it works well, so the failure must be caused by mixing of the three potentials). By the way, LAMPS 16Mar18 is what I am using.

###INPUT######

C is 1,water (mW) is 2########

pair_style hybrid/overlay airebo 2.0 kolmogorov/crespi/full 16.0 lj/cut 12.0 sw

pair_coeff * * sw mW.sw NULL mW

pair_coeff 1 1 none

pair_coeff * * airebo CH.airebo C NULL

pair_coeff * * kolmogorov/crespi/full CC.KC-full C NULL

pair_coeff 1 2 lj/cut 0.0041 3.19

Could anyone help me?

there is not enough information here, to determine what is wrong or reproduce your issue.

as usual, if you feel you have discovered a potential bug, please always test with the very latest development patch of LAMMPS to make certain, that you are not reporting a problem, that has already been corrected.

axel.

I tried with newest lammps version, the input file is:

pair_style hybrid/overlay airebo 2.0 kolmogorov/crespi/full 16.0 lj/cut 12.0 sw

pair_coeff * * sw …/mW.sw NULL mW

pair_coeff 1 1 none

pair_coeff * * airebo …/CH.airebo C NULL

pair_coeff * * kolmogorov/crespi/full …/CC.KC-full C NULL

pair_coeff 1 2 lj/cut 0.0041 3.19

it failed but the log file shows no error information:

1 LAMMPS (12 Dec 2018)

2 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (…/comm.cpp:87)

3 using 1 OpenMP thread(s) per MPI task

4 Reading data file …

5 orthogonal box = (-300 -300 -50) to (300 300 50)

6 6 by 4 by 1 MPI processor grid

7 reading atoms …

8 102461 atoms

9 Finding 1-2 1-3 1-4 neighbors …

10 special bond factors lj: 0 0 0

11 special bond factors coul: 0 0 0

12 0 = max # of 1-2 neighbors

13 0 = max # of 1-3 neighbors

14 0 = max # of 1-4 neighbors

15 1 = max # of special neighbors

16 Reading potential file …/mW.sw with DATE: 2007-06-11

17 99167 atoms in group c

18 49580 atoms in group c1

19 49587 atoms in group c2

20 3294 atoms in group mw

21 6103 atoms in group 1

22 95829 atoms in group f

23 rank 21 in job 1 c18b13_52938 caused collective abort of all ranks

24 exit status of rank 21: killed by signal 9

25 rank 20 in job 1 c18b13_52938 caused collective abort of all ranks

26 exit status of rank 20: killed by signal 9

27 rank 17 in job 1 c18b13_52938 caused collective abort of all ranks

28 exit status of rank 17: killed by signal 9

29 rank 14 in job 1 c18b13_52938 caused collective abort of all ranks

30 exit status of rank 14: killed by signal 9

31 rank 13 in job 1 c18b13_52938 caused collective abort of all ranks

32 exit status of rank 13: killed by signal 9

33 rank 12 in job 1 c18b13_52938 caused collective abort of all ranks

34 exit status of rank 12: killed by signal 9

Thanks,

Shizhe

sorry, but 12 Dec 2018 is the latest stable version of LAMMPS. the latest development patch is version 30 Apr 2019 and i know it has additional bugfixes to several interlayer potentials.
to be able to debug this, also a proper complete input deck with all necessary files is needed. ideally a very small test system, so debugging will be easy.

thanks,
axel.