Sir,
M so sorry for letting you give the incomplete information. Here attached is the program file basis which i was asking you the following::
Regards,
Saurav Goel
toold1nve.trial (3.31 KB)
Sir,
M so sorry for letting you give the incomplete information. Here attached is
the program file basis which i was asking you the following::
so you are running a <7ps simulation without any
equilibration and you worry about ensembles???
axel.
Dear Sir,
I am not aware about this. Can u kindly elaborate this for me.
Regards,
Saurav
Dear Sir,
I am not aware about this. Can u kindly elaborate this for me.
this is MD textbook stuff and has nothing to do with lammps.
axel.
FWIW, here is proof of another problem
with your simulation setup.
when visualizing your initial system configuration
it becomes evident, that your box dimension
selection is only commensurate one of the
two lattices. this is most likely a significant
contribution to the "melting" of your tool.
BTW: this is something that would become
evident during equilibration.
axel.
Sir,
The point of box direction is not very clear to me. I have now inserted minimize command into the program file & probably is resulting in the equilibration.
but the point you mentioned regarding box direction is not clear to me.
Regards,
Saurav Goel
Sir,
The point of box direction is not very clear to me. I have now inserted
minimize command into the program file & probably is resulting in the
equilibration.
no, it isn't. doing a minimize is not equilibration.
please don't try to run any more MD calculations
until you have had a sufficiently intense heart-to-heart
with a proper MD textbook. you are going to waste
everybody's time, if you don't understand the basics.
but the point you mentioned regarding box direction is not clear to me.
just look at the bloody picture. don't you see that the
crystal structure of your tool does not continue properly
across periodic boundaries (unlike the workpiece one)?
doesn't that bother you??
that is because you have chosen box dimensions that
are not commensurate with that lattice (only the other).
as a consequence, you create a gigantic pressure
on your tool which will consequently melt and evaporate.
axel.