Hi,
I wants to calculate stress per atom for icosahedral nanoclusters using EAM potentials, I already searched lammps mail list and found some help. I just wants to confirm if I understood correctly or not.
So, first I have to compute :
compute ke_a all ke/atom
compute pe_a all pe/atom
and then
compute 2 all pe/atom pair bond
compute 3 all reduce sum c_mystress[1] c_mystress[2] c_mystress[3]
If I understood correctly we compute reduce sum to reduce vector input into scalar values, right?
and then to dump
dump 2 stress all custom 100 dump1.dat id type x y z c_pe_a v_e_tot vx vy vz c_mystress[1] c_mystress[2] c_mystress[3]
is this the correct method?
I would apperciate your suggestions/comments.
Thanks!
Best,
Ali
Hi,
I wants to calculate stress per atom for icosahedral nanoclusters using EAM
potentials, I already searched lammps mail list and found some help. I just
wants to confirm if I understood correctly or not.
So, first I have to compute :
compute ke_a all ke/atom
compute pe_a all pe/atom
and then
compute 2 all pe/atom pair bond
compute 3 all reduce sum c_mystress[1] c_mystress[2] c_mystress[3]
If I understood correctly we compute reduce sum to reduce vector input into
scalar values, right?
no.
and then to dump
dump 2 stress all custom 100 dump1.dat id type x y z c_pe_a v_e_tot vx vy vz
c_mystress[1] c_mystress[2] c_mystress[3]
is this the correct method?
you just showed random and inconsistent pieces of input. none of that
actually computes the stress per atom.
I would apperciate your suggestions/comments.
you need to read the documentation more and pay less attention to the
mailing list.