Dear Lammps mailing list.
I have several questions on different issues, so ill break it down :
- About Fix bond/swap - When fix bond/swap is used , and a swap happens how does the equilibrium distance change ? i.e lets say I have two bonds of type 1 and type 2 where Req of type 1 is bigger then of type 2, when the swap happens does the equilibrium distance change it self i.e you just swap the information about the type and atoms in the bond but not the equilibrium distance ?
- About data handling - I am running a simulation in which I need to dump a lot of data (Temperature bond list coordinates etc… ) for which i need to do an assortment of post processing and handling such large files takes a lot of time. Do you have any suggestions on how to handle large data files ? In most of the things I do besides lammps I use HDF files (python or c++ ) is there such an option for a dump file ? if not then I would be glad for any pointers on how I can implement it on my own .
- About compiling Lammps - I am doing most of my computations on my institutes cluster which has Lammps already compiled but I am making a lot of changes and writing a lot of my own fix styles(Hope to clean document and send it soon) that I want to also compile it locally . I already sent an email to the sys admin if he can tell me exactly what configuration he used to compile lammps but he will not be available anytime soon. is there any way to know the Makefile configuration in which lammps was made ?
Thank you very much !
Tal
Dear Lammps mailing list.
I have several questions on different issues, so ill break it down :
About Fix bond/swap - When fix bond/swap is used , and a swap happens how
does the equilibrium distance change ?
equilibrium distance would be a property of the bond type.
i.e lets say I have two bonds of
type 1 and type 2 where Req of type 1 is bigger then of type 2, when the
swap happens does the equilibrium distance change it self i.e you just swap
the information about the type and atoms in the bond but not the equilibrium
distance ?
this doesn't make any sense.
About data handling - I am running a simulation in which I need to dump a
lot of data (Temperature bond list coordinates etc.. ) for which i need to
do an assortment of post processing and handling such large files takes a
lot of time. Do you have any suggestions on how to handle large data files ?
In most of the things I do besides lammps I use HDF files (python or c++ )
is there such an option for a dump file ? if not then I would be glad for
any pointers on how I can implement it on my own .
WYSIWYG. all the available information you are looking for are in the
manual and the "developers guide" document.
About compiling Lammps - I am doing most of my computations on my institutes
cluster which has Lammps already compiled but I am making a lot of changes
and writing a lot of my own fix styles(Hope to clean document and send it
soon) that I want to also compile it locally . I already sent an email to
the sys admin if he can tell me exactly what configuration he used to
compile lammps but he will not be available anytime soon. is there any way
to know the Makefile configuration in which lammps was made ?
no.
axel.