Dear Sir,
Thank you very much. I also enclose the inputfile and datafiles together. In the simulation I used 4 different atomtypes, 1 bond types, fene, hybrid pair_style including tersoff, LJ and other potentials in tables which are not in LAMMPS. I also incuded different pair coeffients. But it shows segmentation fault. I request you to give suggestion to modify the input file and data file.
Best regards
Sankar
NTU, Singapore
inputttt.txt (1.51 KB)
data3.txt (14.4 KB)
c.tersoff (763 Bytes)
bbbb.table (2.63 KB)
ebbb.table (2.63 KB)
ebeb.table (2.53 KB)
Actually, your data file are in a mess and there are several mistakes in your input script. I don’t have time to check more details for you. I only point out the mistakes I found easily.
#3D lubricant fene
units metal
#units lj
dimension 3
boundary s s s
atom_style atomic
atom_style bond
which style do you want to use, or hybrid for both?
bond_style fene
pair_style hybrid lj/cut 2.5 tersoff table linear 50
read_data data3.txt
special_bonds lj 0.00000 1.0 1.0
bond_coeff 1 30.0 4.5 1.0 0.12
mass 1 430.0000
mass 2 69.0000
mass 3 85.0
mass 4 12.0
neighbor 2.0 nsq
fix 1 all nve
fix 2 all langevin 300.0 300.0 1 904297
pair_coeff 3 4 ebbb.table entry1
how do you know what pair style this coeff for? you should give the pair_style in the command due to the use of hybrid, like pair_coeff 3 4 table ebbb.table entry1. All of the following commands have the same problem.
pair_coeff 2 4 ebbb.table entry1
pair_coeff 1 4 bbbb.table entry2
pair_coeff 2 3 ebeb.table entry3
pair_coeff 2 2 ebeb.table entry3
pair_coeff 3 3 ebeb.table entry3
pair_coeff 4 4 c.tersoff c c c
pair_coeff 4 4 tersoff c.tersoff c
pair_coeff 1 1 1.0 1.0 2.7
pair_coeff 1 2 1.0 1.0 2.7
pair_coeff 1 3 1.0 1.0 2.7
timestep 0.00012
#min_style cg
minimize 1e-6 1e-6 1000 1000
group polymer molecule >= 1
compute gyration polymer gyration #/molecule
compute msdd polymer msd/molecule
fix 4 polymer ave/time 10000 1 10000 c_gyration file gyra.txt #mode vector
compute mycom all com
fix 5 all ave/time 10000 1 10000 c_mycom file com.txt mode vector
compute presss polymer stress/atom
compute pressss all stress/atom pair bond
thermo_style custom step temp c_gyration c_msdd[18][4] atoms pxx pyy pzz pxy pe ke dt
dump 1 all xyz 10000 position.xyz
dump 2 all atom 10000 lammp.xyz
dump 3 all custom 10000 mp.xyz c_presss[1]c_presss[2] c_presss[3]
dump 4 all custom 10000 sa.xyz c_pressss[1]c_pressss[2] c_pressss[3]
dump 5 all custom 10000 ta.xyz vx vy vz fx fy fz
thermo 10000
run 50000000
As for the data file, you should understand the right format at first. In addition, your atom lines are not consistent and your bonds may not be finished. Read carefully the command read_data, atom style, pair_style in manual.
Xiaopeng