Hi, I met two problems when I trying to modify LAMMPS to meet my research need, could you help me on these two issues? thanks a lot!
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I need to get the number density profile (average number density along the x direction of the simulation box), it is calculated by averaging each types of atoms coordination. for example, every timestep, I know the x coordination of Carbon atom and Oxygen atom, so I divide the box length (xprd) by 100, counting the number of each type of atoms in the 100 sub shells, then plot the #shells V.S number density of these two types of atoms.
My basic idea: I can use “compute attribute/atom x” to get x coordination of each atoms at each step, then which program should I modify to get the desired profile? how can I get the averaged density profile? -
I want to calculate average x direction force on a shell of atoms, so I use “compute attribut/atom fx” to get the force on each atoms at each step, but how can I average it along my simulation? when I use “fix ave/atom”, the core memory overflowed. same question as above, which program should I modify?
I think LAMMPS has all the information I need, but my problem now is how to get them, since I am not very familiar with C++ programming, it’s a little bit hard for me to modify the program (I’ve made it on the old fortran version, but it’s hard to start with the C++ one), please give me a hand on this, appreciate your kind help!