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[lammps-users] ERROR: No pair reax/c for fix qeq/reax
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[lammps-users] ERROR: No pair reax/c for fix qeq/reax


From: Rajesh <creativeidleminds@...24...>
Date: Sun, 24 Sep 2017 15:17:33 +0530

Dear users,

I using hybrid pair style with reax/c. I have 4 type of atoms
1  B
2  C
3  H
4  N

I want pair_style reax/c for B and N and C and H. And 1-2, 1-3, 2-4, 3-4 should be modelled with lj/cut potential. I have defined this as

pair_style hybrid lj/cut 2.5 lj/cut 2.5 lj/cut 2.5 lj/cut 2.5 reax/c NULL reax/c NULL
pair_coeff * * reax/c 1 ffield.reax.BN B NULL NULL N
pair_coeff * * reax/c 2 ffield.reax.BN NULL C H NULL
pair_coeff 1 3 lj/cut 1 1.0 1.5
pair_coeff 1 2 lj/cut 2 1.0 1.5
pair_coeff 2 4 lj/cut 3 1.0 1.5
pair_coeff 3 4 lj/cut 4 1.0 1.5

But when I run my input script I get the error "ERROR: No pair reax/c for fix qeq/reax". Please advise.


A part of my script is

# VARIABLES
variable fname index we.dat
variable simname index we
# Initialization
units real
boundary p p p
atom_style charge
#log log.${simname}.txt
read_data we.dat
#read_data gp.data add append shift 80.0 80.0 75.0 group gp 
#read_restart restart.pe.dreiding4
# Dreiding potential information

write_restart restart.re.50000

pair_style hybrid lj/cut 2.5 lj/cut 2.5 lj/cut 2.5 lj/cut 2.5 reax/c NULL reax/c NULL
#pair_style reax/c NULL #lmp_control #checkqeq no
pair_coeff 1 3 lj/cut 1 1.0 1.5
pair_coeff 1 2 lj/cut 2 1.0 1.5
pair_coeff 2 4 lj/cut 3 1.0 1.5
pair_coeff 3 4 lj/cut 4 1.0 1.5
pair_coeff * * reax/c 1 ffield.reax.BN B NULL NULL N
pair_coeff * * reax/c 2 ffield.reax.BN NULL C H NULL



neighbor 2 bin
neigh_modify every 10 delay 0 check no

######################################
############### INITIALISATION #######
######################################

fix             spcl all qeq/reax 5 0.0 10.0 1e-6 reax/c #param.qeq

compute           mytemp  all  temp
compute           peratom all  pe/atom
compute           strs all stress/atom NULL
compute           pr all reduce sum c_strs[1] c_strs[2] c_strs[3]
min_style       cg
minimize          0 1.0e-10 10000 10000
min_modify dmax   0.05
#####################################################
# Equilibration Stage 1 (Langevin dynamics at 500 K)
velocity all create 500.0 1231141
fix     1 all nve/limit 0.05
fix     2 all temp/berendsen 500 500 10 #042900
thermo_style custom step lx ly lz  temp  pe  etotal  pxx pyy pzz press density
dump           1 all custom  1000  EQ_*.dump id type mass x y z vx vy vz c_peratom q
thermo          1000
timestep 0.1
run 50000
unfix 1
unfix 2
undump 1


But when I run my input script I get the error "ERROR: No pair reax/c for fix qeq/reax". Please advise.