[lammps-users] nvt integrator

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1

dear lammps users,

i am using the nvt integrator to increase my system temperature frm 300 to 400 k but after running it for 80000 timesteps i realise the temperature increases to around 456k which i do not want.i dunno wat seems to be the problem.the commands tat i used ar as follows

fix 10 all nvt 300 400 1 drag 1
fix_modify 10 temp new2d

…
run 80000

thanks in advance

vishnu

2

dear lammps users,

i am using the nvt integrator to increase my system temperature frm
300 to 400 k but after running it for 80000 timesteps i realise the
temperature increases to around 456k which i do not want.i dunno wat
seems to be the problem.the commands tat i used ar as follows

does your system conserve energy when running with nve?

if that doesn't work you cannot expect nvt to work.
also, a drag of 1 is _far_ too large.

cheers,
   axel.

3

Are you monitoring the temperature of new2d or the default
temp output by the thermo command? If the latter then
it may not agree, since you are thermostatting to the new2d
temperature.

Steve