Created
October 26, 2016 06:28
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# 3d Lennard-Jones melt | |
package kokkos | |
suffix kk | |
variable x index 1 | |
variable y index 1 | |
variable z index 1 | |
variable xx equal 20*$x | |
variable yy equal 20*$y | |
variable zz equal 20*$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 2.5 | |
pair_coeff 1 1 1.0 1.0 2.5 | |
neighbor 1.0 nsq | |
neigh_modify delay 0 every 20 check no | |
fix 1 all nve | |
run 100 |
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