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lammps/bench-accel/bench_beck/log.beck.4
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LAMMPS (6 Feb 2012-ICMS)
using 1 OpenMP thread(s) per MPI task
# helium
units metal
atom_style atomic
lattice fcc 10.0
Lattice spacing in x,y,z = 10 10 10
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (200 200 200)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 32000 atoms
mass 1 4.0
velocity all create 300.0 87287 loop geom mom yes
pair_style beck 14.0
pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
pair_modify shift yes
neighbor 1.8 bin
neigh_modify delay 5 every 1
fix 1 all nve
thermo 10
run 100
Memory usage per processor = 4.24338 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -0.00015876492 0 1240.8585 165.67281
10 300 -0.00015958098 0 1240.8585 165.67281
20 300 -0.00016172264 0 1240.8585 165.67281
30 300 -0.00016491742 0 1240.8585 165.67281
40 300 -0.00016941932 0 1240.8585 165.67281
50 300 -0.00017546304 0 1240.8585 165.67281
60 300.00001 -0.00018332892 0 1240.8585 165.6728
70 300.00001 -0.00019292456 0 1240.8585 165.6728
80 300.00001 -0.00019591695 0 1240.8585 165.67282
90 299.99999 -9.8548084e-05 0 1240.8585 165.67304
100 299.99977 0.00079106563 0 1240.8585 165.67442
Loop time of 1.52982 on 4 procs (4 MPI x 1 OpenMP) for 100 steps with 32000 atoms
Performance: 5.648 ns/day 4.250 hours/ns 65.367 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 1.308 | 1.363 | 1.455 | 89.12 | 1.0x
Neigh | 0.02509 | 0.02591 | 0.02705 | 1.69 | 1.0x
Comm | 0.02713 | 0.1205 | 0.177 | 7.87 | 1.0x
Output | 0.0006459 | 0.0007368 | 0.0008671 | 0.05 | 1.0x
Modify | 0.0112 | 0.01163 | 0.01231 | 0.76 | 0.7x
Other | | 0.007708 | | 0.50 |
Nlocal: 8000 ave 8033 max 7973 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 8719.5 ave 8741 max 8688 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 261270 ave 262864 max 259623 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Total # of neighbors = 1045079
Ave neighs/atom = 32.6587
Neighbor list builds = 2
Dangerous builds = 0
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