hi every body
when i adjust timesetp to 0.5 and run to 10000000 I dinnot get any resul of msd in my out put can someone tell me how can i slove it ? my input file is below.
thanks
ramin
units real
atom_style full
#atom_modify map array sort 1000 2.0
pair_style lj/cut 2.5
bond_style class2
angle_style class2
dihedral_style class2
#communicate single cutoff 7.0
read_data cvff.lammps05
group water type 5 6
neighbor 2.0 bin
neigh_modify every 1 delay 1 check yes
timestep 0.5
thermo_style multi
#thermo 10
fix 1 all nvt temp 250.0 450.0 0.01
compute mymsd water msd com yes
variable msdx equal “c_mymsd[1]”
variable msdy equal “c_mymsd[2]”
variable msdz equal “c_mymsd[3]”
variable msdtot equal “c_mymsd[4]”
variable timestep equal “step”
fix mymsd water ave/time 1 1 1 c_mymsd[4] file watermsd
fix 2 all print 10 “{timestep} {msdx} {msdy} {msdz} ${msdtot}” screen no file in.melt-msd.cuda.msd title “#Mean Square Displacement\n #x y z total”
dump 1 all custom 1 vmdoutput.lammpstrj id x y z
run 10000000