Dear all,
Many thanks for helping me.
Now I still have a problem. I want to relax the crystal lattice at different temperature, but when the first round of temperature (1693K) is successfully finished, there is an error saying that :
" 488 atoms in group mobile11
WARNING: One or more atoms are time integrated more than once
Setting up run …
Memory usage per processor = 3.95311 Mbytes
Step Atoms Temp E_pair TotEng Press
10000 576 1489.3169 -2830.6203 -2719.9275 421.3112
ERROR: Lost atoms: original 576 current 519 "
The part of my input file is the :
units metal
dimension 3
boundary p p f
… … …
##isothermal Sub Position NEED Change
region mobile1 block -0.922 18.414 3.187 22.324 -1.600 17.000 units box #Zsubstrate
group mobile1 region mobile1
fix mobile1 mobile1 nve
fix 1 mobile1 langevin 1693.0 1693.0 1.0 48279
boundary
fix 6 all wall/reflect zlo EDGE zhi EDGE
################################ run ###########################################
run
thermo_style custom step atoms temp epair etotal press
thermo 1000
dump 11 all custom 100 dump.a-1 id type x y z
run 10000
##isothermal Sub Position NEED Change
region mobile11 block -0.922 18.414 3.187 22.324 -1.600 17.000 units box #Zsubstrate
group mobile11 region mobile1
fix mobile11 mobile1 nve
fix 12 mobile11 langevin 1093.0 1093.0 1.0 48279
fix 61 all wall/reflect zlo EDGE zhi EDGE
run
dump 122 all custom 100 dump.a-2 id type x y z
run 10000
##isothermal Sub Position NEED Change
region mobile12 block -0.922 18.414 3.187 22.324 -1.600 17.000 units box #Zsubstrate
group mobile12 region mobile1
fix mobile12 mobile1 nve
fix 13 mobile12 langevin 303.0 303.0 1.0 48279
fix 62 all wall/reflect zlo EDGE zhi EDGE
run
dump 133 all custom 100 dump.a-3 id type x y z
run 10000
I do not know how to run this continuously when the temperature is changed.
Many regards,
Xiaojing