Hi All,
I am new to MD and LAMMPS. I am trying to reproduce a work that has done before where the nickel surface is brought up to 2400 K using a Lowe -Anderson thermostat over aperiod of 2 ps., and then the thermostat is turned off and the nickel trajectories are tracked for an additional 2 ps to ensure that the microcanonical ensemble has reached steady state...
I have 2 major problems with my code..
1-) I cannot keep the temperature constant at 2400 K
2-) I do not know how can i track the trajectories for 2 ps or any specified time.
Attached ones are my input and output files. I would appraciate if anyone can answer my questions.
Thanks,
Rose
in.trial (1.09 KB)
log.lammps (55.2 KB)
Hi All,
I am new to MD and LAMMPS. I am trying to reproduce a work that has done before where the nickel surface is brought up to 2400 K using a Lowe -Anderson thermostat over aperiod of 2 ps., and then the thermostat is turned off and the nickel trajectories are tracked for an additional 2 ps to ensure that the microcanonical ensemble has reached steady state...
I have 2 major problems with my code..
neither of which are really LAMMPS problems, but problems of general
MD understanding. please understand that this mailing list is not
exactly a school for MD beginners, but a forum where LAMMPS specific
issues are discussed. you should rather talk to your adviser or any
other person that your adviser refers you to that is able to coach you
on general MD issues. that person should be able to pick up LAMMPS
technical details fairly easily, since most MD programs work rather
similar and LAMMPS comes with a detailed manual and lots of examples.
1-) I cannot keep the temperature constant at 2400 K
you are not thermostatting, so why should it remain constant?
2-) I do not know how can i track the trajectories for 2 ps or any specified time.
i don't understand the question. you can collect trajectories with the
dump command and you can follow thermodynamic output (e.g. total
energy or temperature) via looking at your output in the log file.
Attached ones are my input and output files. I would appraciate if anyone can answer my questions.
again, please discuss with your adviser. this is the right person to talk to.
axel.