Dear LAMMPS users and developers,
I have a strange issue when using eam/alloy/gpu. It seems that when I use “package gpu force/neigh” the potential energy is always exactly zero, while with “package gpu force” everything works fine. Unsurprisingly, the problem seems to be related to the neighbor list. When the list is built on the GPU no neighbors are created, there is zero interaction, and thus no potential energy.
Certainly I am doing something wrong. Could someone please take a look at my input script below, and tell me if I forgot an important statement perhaps?
Thank you for your help,
Erik Lascaris
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units metal
dimension 3
boundary p p p
newton off
atom_style atomic
#package gpu force 0 0 1 # no problem
package gpu force/neigh 0 0 1 # potential energy = 0
lattice fcc 3.52
region BOX_REG block 0 10 0 10 0 10 units lattice
create_box 2 BOX_REG
create_atoms 1 region BOX_REG units lattice
pair_style eam/alloy/gpu
pair_coeff * * NiAlH_jea.eam.alloy Ni Al
mass 1 58.710
mass 2 26.982
timestep 0.001
neighbor 1.0 bin
neigh_modify every 1 delay 2 check yes
velocity all create 1000 87289 rot yes dist gaussian
fix 1 all npt temp 1000 1000 0.1 iso 0.0 0.0 1.0
thermo 1
thermo_style custom time temp press vol pe ke etotal enthalpy density
thermo_modify norm no flush yes
run 100