[lammps-users] running with different NVT fixes

Hi,

I have an input file where I would like to run simulations in the following sequence

NVE/Langevin at fixed low temperature
NVT with a temperature ramp to 1200K
NVT with temperature now scaled back to low temperature

NVE/Langevin at fixed low temperature

I have the following lines in the input file …

#run simulation
fix 1 Active_grp nve
fix 2 Active_grp langevin 1.0 1.0 2.0 7930237
dump 4 all xyz 20000 s*.xyz
run 25000
######## ramp up the temperature #############
unfix 1
unfix 2
fix 5 Active_grp nvt temp 1.0 1200.0 30
run 10000
######## go back to 1K again #############
unfix 5
fix 8 Active_grp nvt temp 1200.0 1.0 30
run 10000
######## run NVE/Langevin again #############
unfix 8
fix 6 Active_grp nve
fix 7 Active_grp langevin 1.0 1.0 2.0 7930237
run 25000

What units are you using? Are you printing the
temperature of the Active_grp?

Steve

I am using metal units. temp is printed as a part of the thermo command.

thanks,
Anurag