I was trying to run Lammps (LJ) with both USER-OMP and USER-CUDA packages following this (http://lammps.sandia.gov/threads/msg42835.html) post.
I added the following lines at the top of the input script (in.lj.cuda) replacing the “-sf cuda” in the command line.
package cuda gpu/node 1
package omp * force/neigh
Other variables are unchanged and as follows -
atom_style atomic (this gives an error)
lattice fcc 0.8442
region box block 0 $x 0 $y 0 $z
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
But I get the following error -
ERROR: USER-CUDA package requires a cuda enabled atom_style (…/atom_vec.cpp:81)
However, atom_style is specified and unchanged.
When using “-sf cuda”, everything works fine.
Any idea what I am missing?