dear lammps users:
i build the cu sample of 8092 atoms,and i want make it minimized and relaxed at 300K.At first,i wrote the in file below and i found that if timestep=1fs was used, the systerm volumn will became larger and larger,some atoms ran away from the sample.So i thought maybe the sample was not stable enough, i used the timestep=0.01 and
fix 1 all nvt 300.0 300.0 0.1 drag 0.2
write_restart restart0.01.*
then read_restart and change timestep into 0.05 and so on .but as long as timestep=0.1, the sample would explode again,i don’t know why.could someome explain how to relax the systerm explicitely?
thank you very much.
#testcu file
units real
atom_style atomic
boundary p p s
read_data data3t.cu
timestep 0.1
pair_style eam
pair_coeff * * …/potentials/Cu_u3.eam
neighbor 0.5 bin
neigh_modify every 100 delay 0 check no
dump 1 all xyz 1000 dump0.1testtt.xyz
thermo 1000
thermo_style custom step temp press pe ke etotal vol
thermo_modify lost warn
#energy minimization
fix 1 all nvt 300.0 300.0 0.1 drag 0.2
minimize 1.0e-8 1.0e-6 1000 10000
run 10000
minimize 1.0e-8 1.0e-6 1000 10000