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lammps/examples/accelerate/log.lj.1Feb14.kokkos.cuda.2
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log.lj.1Feb14.kokkos.cuda.2
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LAMMPS (27 May 2014)
KOKKOS mode is enabled (../lammps.cpp:468)
using 6 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 20 0 ${yy} 0 ${zz}
region box block 0 20 0 20 0 ${zz}
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
1 by 1 by 2 MPI processor grid
create_atoms 1 box
Created 32000 atoms
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
run 100
Memory usage per processor = 8.95027 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
Loop time of 0.689608 on 12 procs (2 MPI x 6 OpenMP) for 100 steps with 32000 atoms
Pair time (%) = 0.210953 (30.5903)
Neigh time (%) = 0.122991 (17.8349)
Comm time (%) = 0.25264 (36.6353)
Outpt time (%) = 0.000259042 (0.0375636)
Other time (%) = 0.102765 (14.9019)
Nlocal: 16000 ave 16001 max 15999 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 13632.5 ave 13635 max 13630 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
FullNghs: 1.20283e+06 ave 1.20347e+06 max 1.2022e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 2405666
Ave neighs/atom = 75.1771
Neighbor list builds = 5
Dangerous builds = 0
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