Hi,
I was running a simulation with the following restart command and fix :
restart 1000000 restart.*
fix 31 all npt temp 1500 300 0.1 iso 0.0 0.0 1.0 drag 2
run 10000000
Now the simulation stopped after 9000000 timesteps (because of computational limitations), and I want to use the read_restart command to restart the simulation exactly from there, and at the same temperature, say 354.2 K, and cool down the system to 300 K over the remaining 1000000 timesteps. It’s specified in the command page that I have to use the same fix ID and group ID, but how should I specify the temperatures ? Should I use something like :
fix 31 all npt temp 354.2 300 0.1 iso 0.0 0.0 1.0 drag 2
run 1000000
?
Thank you for your help !
Paule
Hi,
I was running a simulation with the following restart command and fix :
restart 1000000 restart.*
fix 31 all npt temp 1500 300 0.1 iso 0.0 0.0 1.0 drag 2
run 10000000
Now the simulation stopped after 9000000 timesteps (because of computational
limitations), and I want to use the read_restart command to restart the
simulation exactly from there, and at the same temperature, say 354.2 K, and
cool down the system to 300 K over the remaining 1000000 timesteps. It's
specified in the command page that I have to use the same fix ID and group
ID, but how should I specify the temperatures ? Should I use something like
:
fix 31 all npt temp 354.2 300 0.1 iso 0.0 0.0 1.0 drag 2
run 1000000
you should be able to use your original fix npt line, but you have to
change your run command into.
run 1000000 upto start 0 stop 1000000
to complete the run. please have a look at
LAMMPS Molecular Dynamics Simulator for details.
axel.