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lammps/test/lj_cut.fix1.log
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LAMMPS (25 Oct 2011)
using 1 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8 threads_per_atom 1
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10*$x
variable xx equal 10*1
variable yy equal 10*$y
variable yy equal 10*1
variable zz equal 10*$z
variable zz equal 10*1
units lj
atom_style atomic
newton off
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 10 0 ${yy} 0 ${zz}
region box block 0 10 0 10 0 ${zz}
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 3 processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut/gpu 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
timestep 0.003
thermo 100
run 400
Memory usage per processor = 3.44208 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733683 0 -4.6139083 -5.0199729
100 0.75511425 -5.754236 0 -4.6218478 0.21713038
200 0.76651684 -5.7726772 0 -4.6231894 0.12464731
300 0.7532488 -5.7528764 0 -4.6232856 0.23761526
400 0.74467804 -5.7398088 0 -4.623071 0.3105828
Loop time of 0.422768 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.21323 (50.4367)
Neigh time (%) = 0.124125 (29.3601)
Comm time (%) = 0.0718853 (17.0035)
Outpt time (%) = 0.00244419 (0.578139)
Other time (%) = 0.0110834 (2.62162)
Nlocal: 1333.33 ave 1377 max 1304 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Nghost: 3488.67 ave 3570 max 3369 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 99934 ave 103459 max 97628 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Total # of neighbors = 299802
Ave neighs/atom = 74.9505
Neighbor list builds = 20
Dangerous builds = 0
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