Dear Lammps users,
I am now trying to use reaxff.
The calculation is running, but the calculation data is “nan”
Do you know what is problem?
Best,
Choi
#--------------------Initialization---------------------
units real
boundary p p p
atom_style charge
#-------------------Atom definition--------------------
read_data data.cuago
orthogonal box = (-100 -100 -100) to (107.91 107.91 143.88)
2 by 2 by 4 MPI processor grid
reading atoms …
2459 atoms
#-------------------FORCE FIELDS-----------------------
pair_style reax/c Imp_control
pair_coeff * * ffield.reax Cu Ag O
neighbor 2.5 bin
reset_timestep 0
#---------------Apply qeue charge equilibration
fix 302 all nve
fix qeq all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
#fix 301 all temp/rescale 10 273.15 273.15 0.0 1.0
fix 301 all temp/berendsen 273.13 273.13 10.0
dump 1 all xyz 100000 NWs.dyn.xyz
dump 2 all custom 100000 NWs.dyn.lammpstrj id type x y z vx vy vz
dump_modify 2 sort id
dump 3 all cfg 100000 dump.*.cfg mass type xs ys zs vx vy vz fx fy fz
dump_modify 3 element Cu Ag O
thermo 10
thermo_style custom step temp press pe ke etotal vol pxx pyy pzz pxy pyz pxz
thermo_modify flush yes
timestep 0.001
run 500000
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 0 step (…/fix_qeq_reax.cpp:651)
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 0 step (…/fix_qeq_reax.cpp:651)
Memory usage per processor = 70.0969 Mbytes
Step Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz
0 0 -nan 10286877 0 10286877 10542095 -nan -nan -nan -nan -nan -nan
WARNING: Fix qeq/reax CG convergence failed after 200 iterations at 1 step (…/fix_qeq_reax.cpp:651)
ARNING: Fix qeq/reax CG convergence failed after 200 iterations at 1 step (…/fix_qeq_reax.cpp:651)
10 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
20 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
30 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
40 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
50 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
60 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
70 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
80 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
90 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
100 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan
110 -nan -nan -3468.6474 -nan -nan 10542095 -nan -nan -nan -nan -nan -nan