Dear lammps-users,
I am trying to use a cluster having multiple nodes, having a GPU per node.
My LAMMPS compilation (21-Dec-2010) does well with a single GPU
("pair_style lj/cut/gpu 2.5")
however,
pair_style lj/cut/gpu one/node 0 2.5
gives
ERROR: Illegal pair_style command
I am using openmpi/gcc with no fftw.
I will be more than happy to provide any other details ....
The script is : (modified bench/in.lj)
newton off
variable x index 1
variable y index 1
variable z index 1
variable xx equal 16*$x
variable yy equal 16*$y
variable zz equal 16*$z
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 \{xx\} 0 {yy} 0 ${zz}
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut/gpu one/gpu 0 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 gpufix1 all gpu force/neigh 0 0 -1
fix 1 all nve
thermo 50
run 100000
Thanks!
Manish Agarwal
<[email protected]...>
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