Thank you for reply, Professor Sergeev.
I have run it on two diffrent Linux machines and one Windows machine with mpi. Similar problem occured.
My version of lammps is the latest stable one: Feb-2014. I attached my input file and data file below.?
Input:
units real
dimension 3
boundary p p f
atom_style charge
read_data data.Fe100
variable lo equal 23.28
variable hi equal 58
variable mid equal 25
region up block INF INF INF INF {hi} INF
region down block INF INF INF INF INF {lo}
region substrate block INF INF INF INF {lo} {hi}
region mobile block INF INF INF INF {mid} {hi}
group up region up
group down region down
group substrate region substrate
pair_style reax/c NULL checkqeq yes
pair_coeff * * ffield.reax.Fe_O_C_H Fe O
mass 1 55.8450
mass 2 15.9994
group Fe type 1
group oxygen type 2
neighbor 2 bin
neigh_modify every 1 delay 0 check yes
variable T equal 900
velocity substrate create $T 5812775
fix 1 substrate nve
fix 2 substrate temp/berendsen $T $T 100
fix charge all qeq/reax 1 0.0 10.0 1e-6 reax/c
timestep 1
thermo 1
run 10
unfix 1
unfix 2
reset_timestep 0
variable Nsubtot equal count(all,substrate)
variable Oxysub equal count(oxygen,substrate)
variable Oxytot equal count(oxygen)
region upadd block 0 31.57 0 31.57 69 70
fix ref oxygen wall/reflect zhi EDGE
label loopt
variable t loop 500000
group mobile region mobile
compute mtemp mobile temp
compute_modify mtemp dynamic yes
fix 30 oxygen nve
group leave subtract mobile oxygen
fix 32 leave nve
fix 31 mobile temp/berendsen $T $T 100
variable Oxymol equal count(oxygen,mobile)
variable Nmotot equal count(all,mobile)
variable Nmotot2 equal count(mobile)
compute p1 oxygen property/atom type q
compute h1 oxygen reduce ave c_p1[1]
compute h11 oxygen reduce min c_p1[2]
compute p2 oxygen coord/atom 1.4 2
compute h2 oxygen reduce sum c_p2
thermo_style custom step temp pe c_h1 c_h11 c_h2
thermo_modify temp mtemp
run 0
variable nq atom “(c_p1[2] >(-0.5))&&(c_p1[1] == 2)”
group gas variable nq
variable m equal count(gas)
thermo_style custom step atoms temp etotal press
thermo_modify temp mtemp
if “($m==0)” then “fix 33 oxygen deposit 2 2 1 12345 region upadd near 1 vz -0.00772 -0.008”
run 2
uncompute p1
uncompute h1
uncompute h11
uncompute p2
uncompute h2
unfix 30
unfix 31
unfix 32
uncompute mtemp
group gas delete
group mobile delete
next t
jump in.FeO-100-900-f loopt