Dear All
I am having problem concerning the command “dump” . I have material made of two atom types A and B. (total of 200, each 100). My problem is how dump the velocity and position of a single atom, say atom with ID-100. I didnt want to dump the velocity and position of all the atoms because I am only interested in the atoms which are at the interface of material A and B.
Regards,
Z.
Dear All
I am having problem concerning the command “dump” . I have material made of two atom types A and B. (total of 200, each 100). My problem is how dump the velocity and position of a single atom, say atom with ID-100. I didnt want to dump the velocity and position of all the atoms because I am only interested in the atoms which are at the interface of material A and B.
Where exactly is the problem? Please read the documentation of the dump command very carefully and explain.
Axel
Hi,
Simply create a group of atoms taking only those which you are interested in and apply dump just for that group.
ex.
group myatoms id 100:105
dump velo myatoms custom filename id vx vy vz
dump_modify velo format “%5d %18.15f %18.15f %18.15f”
dump_modify velo sort id
Regards,
Bartlomiej Czerwinski