quri on lammps

hi sir,

I am Nandlal pingua from IIT kanpur, INDIA new user of LAMMPS.

Question :-

  1. I have a doubts that is what formate should i used for time-step. e.g-either 2*10e-8 or 0.00000002. in both case simulation work results are different so, what formate i will use in time steps? one more thing that, is there important role of time-step in simulation? I have seen if i increase or decrease the time-step in that case one error shown after first iteration all atoms lost. what is reason behind i am not getting.?

  2. In lattice-command, How i will known that which style i will choose for simulation? e.g fcc or bcc or hcp or sc etc

  3. How neighbour list effect the simulation? is it is high or low build

Thank You

Nandlal


hi sir,
       I am Nandlal pingua from IIT kanpur, INDIA new user of LAMMPS.

Question :-

1) I have a doubts that is what formate should i used for time-step.
e.g-either 2*10e-8 or 0.00000002. in both case simulation work results are
different so, what formate i will use in time steps? one more thing that,
is there important role of time-step in simulation? I have seen if i
increase or decrease the time-step in that case one error shown after first
iteration all atoms lost. what is reason behind i am not getting.?

See the literature/previous questions in mailing lists.

2) In lattice-command, How i will known that which style i will choose for
simulation? e.g fcc or bcc or hcp or sc etc

Then why are u doing LAMMPS??

3) How neighbour list effect the simulation? is it is high or low build

See the manual
Sagar

http://books.google.co.in/books?id=O32VXB9e5P4C&printsec=frontcover&source=gbs_ge_summary_r&cad=0#v=onepage&q&f=false

hope it helps …

Rajom

“quri”…:slight_smile:

hi sir,
       I am Nandlal pingua from IIT kanpur, INDIA new user of LAMMPS.

Question :-

1) I have a doubts that is what formate should i used for time-step.
e.g-either 2*10e-8 or 0.00000002. in both case simulation work results are

the valid format for floating point numbers is documented in any C/C++
manual. look for the atof() or strtod() function calls.

different so, what formate i will use in time steps? one more thing that, is
there important role of time-step in simulation? I have seen if i increase
or decrease the time-step in that case one error shown after first iteration
all atoms lost. what is reason behind i am not getting.?

this is not a LAMMPS but an MD question. please consult a text book or
ask your adviser.

2) In lattice-command, How i will known that which style i will choose for
simulation? e.g fcc or bcc or hcp or sc etc

if you don't know, don't use it. it is not required at all.

3) How neighbour list effect the simulation? is it is high or low build

the answer to the first part is - again - explained in text books on
MD and in the LAMMPS paper referenced in the manual.
i don't understand the second part of the question.

axel.