how to run this continuously when the temperature is changed

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

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

this is the key issue. look up what this warning means and check your
input script. you are doing something that you should not do, but it
will be the most helpful for you, if you find (and understand!) it
yourself. you can also check in the mailing list archives, where this
problem has been discussed probably hundreds of times.

axel.

Hi, many thanks for be strict on me, haha, I have understood it and the problem solved, O(∩_∩)O

Have a nice day!

XJ