Hi! Im a new LAMMPS user. Im doing some calculations in graphene structure and I use COMB3 potential to make calculation. However, the calculation stops without any error report. I don`t know what happened.
Following is my script file:
#this is the file to calculate vacancy formation energy of carbon fiber
#-----------------INITIALIZATION-----------------
clear
units metal
dimension 3
boundary p p p
atom_style charge
#-----------------ATOM DEFINITION----------------
read_data data
#-----------------FORCE FIELD--------------------
pair_style comb3 polar_off
pair_coeff * * ffield.comb3 C
fix 1 all qeq/comb 10 0.0001
neighbor 2.0 bin
neigh_modify delay 10 check yes
mass 1 12
#---------------------------Settings----------------------------
compute eng all pe/atom
compute eatoms all reduce sum c_eng
#----------------------Run Minimization-------------------------
reset_timestep 0
thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms
dump 1 all custom 200 dump.relax.1.* id type xs ys zs c_eng
min_style cg
minimize 1e-15 1e-15 5000 5000
run 0
undump 1
#variable N equal count(all), counts the total number of atoms in the cell
#the total number of atoms is stored to the variable N
variable N equal count(all)
variable No equal $N
#variable Ei equal “c_eatoms” computes the initial energy of the cell system before the vacancy
#E is needed to store the initial energy of the system to the variable Ei
variable E equal “c_eatoms”
variable Ei equal $E
There must be something in the screen output or was it just hanging?
Ray
All of the information on screen is below. I didn`t find any error report. That is strange.
LAMMPS (16 Mar 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (…/comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (…/comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
Reading data file …
orthogonal box = (-1.22802 0 0) to (49.121 102.096 3.35)
6 by 16 by 1 MPI processor grid
reading atoms …
4032 atoms
PairComb3: polarization is off
PairComb3: Found C: reading additional library file
Reading potential file lib.comb3 with DATE: 2014-02-01
Reading potential file ffield.comb3 with DATE: 2014-02-01
element[1] = C , z = 1.11239
WARNING: Using ‘neigh_modify every 1 delay 0 check yes’ setting during minimization (…/min.cpp:168)
Neighbor list info …
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5, bins = 8 16 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair comb3, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Setting up cg style minimization …
Unit style : metal
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 7.905 | 8.471 | 8.687 Mbytes
Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms
0 -28976.633 50.359088 102.11642 3.3506699 50092.036 73349.845 70812.071 6114.1907 -28976.633