Hi, lammps-users
I want to run two gcmc simulations in two boxes in an input. So, I need to create two boxes. But, lammps seems not support peration like this. I get back error “Cannot create_box after simulation box is defined”. So, anyone have good advices? By the way, whether lammps simulate two gcmc in an input, like this: fix gcmc1… \t fix gcmc2… \t run 1000 ? Many thanks!
Yours
Don B
Hi, lammps-users
I want to run two gcmc simulations in two boxes in an input. So, I need to create two boxes. But, lammps seems not support peration like this.
this is a very unusual request. but it is possible to run two simulations at the same time using the -p / -partition flag and then run multiple “worlds” using “universe” or “world” style variables to apply different settings to each partition.
I get back error “Cannot create_box after simulation box is defined”.
yes, and deservedly so.
So, anyone have good advices? By the way, whether lammps simulate two gcmc in an input, like this: fix gcmc1… \t fix gcmc2… \t run 1000 ?
have you read the fix gcmc documentation? if not, please do it thoroughly.
axel.
If what you are asking is to couple (in an MC sense) the 2 boxes,
as in a Gibbs ensemble, then you would probably be better off writing
a small Python or C driver program which instantiated LAMMPS twice
thru its library interface. The 2 intstances of LAMMPS would run independently
and the driver program could pass information back and forth
between them according to MC or Gibbs rules.
If you simple want to run 2 independent simulations (GCMC or otherwise),
then do what Axel said. Or see section Howto 8.2.3 of the manual.
You can run N simualtions that way.
Steve