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lammps/examples/USER/openmp/log.dpd-tstat-omp2
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LAMMPS (1 Jun 2010-ICMS)
units lj
neighbor 2.5 bin
neigh_modify every 1 delay 0 check yes page 2000000
atom_style atomic
pair_style soft/omp 1.12246
special_bonds lj/coul 1.0 1.0 1.0
read_data data.dpd
orthogonal box = (-7.5 -7.5 -11.8519) to (7.5 7.5 11.8519)
2 by 2 by 2 processor grid
using 2 OpenMP thread(s) per MPI task
16000 atoms
pair_coeff * * 1.0 60.0 1.12246
# start with all velocities = 0
velocity all zero linear
timestep 0.02
communicate single vel yes
# integration ensemble
fix 1 all nve
# thermostat
fix 2 all temp/rescale 1 0.0 1.0 0.01 1.0
# output thermodynamic data
thermo_style custom step temp etotal evdwl
thermo 100
run 1000
Memory usage per processor = 10.1077 Mbytes
Step Temp TotEng E_vdwl
0 0 3.4747959 3.4747959
100 0.1 14.434393 14.284402
200 0.20099004 25.850678 25.549212
300 0.29414627 37.568915 37.127723
400 0.39347054 49.378555 48.788386
500 0.49822985 61.226544 60.479246
600 0.59449115 73.041824 72.150143
700 0.69909608 84.892224 83.843645
800 0.80018936 96.78259 95.582381
900 0.90036766 108.64349 107.29302
1000 0.99845076 120.54287 119.04529
Loop time of 8.5775 on 8 procs / 2 threads for 1000 steps with 16000 atoms
Pair time (%) = 5.06394 (59.0375)
Neigh time (%) = 0.191219 (2.22931)
Comm time (%) = 2.74283 (31.9771)
Outpt time (%) = 0.000475824 (0.00554735)
Other time (%) = 0.579031 (6.75058)
Nlocal: 2000 ave 2032 max 1980 min
Histogram: 3 0 1 1 0 1 0 0 1 1
Nghost: 10464.6 ave 10500 max 10406 min
Histogram: 1 0 0 0 1 1 0 3 1 1
Neighs: 603343 ave 617248 max 585979 min
Histogram: 2 0 0 0 0 1 3 0 1 1
Total # of neighbors = 4826745
Ave neighs/atom = 301.672
Neighbor list builds = 7
Dangerous builds = 0
reset_timestep 0
#----------------------------------------------------------------------------#
#set DPD pair coefficients
pair_style hybrid/overlay soft/omp 1.12246 dpd/tstat/omp 1.0 1.5 3.0 34387
pair_coeff * * soft/omp 60.0 60.0 1.12246
pair_coeff 2 2 dpd/tstat/omp 0.1 1.0
unfix 1
unfix 2
fix 3 all nve
thermo 100
run 2000
Memory usage per processor = 18.3811 Mbytes
Step Temp TotEng E_vdwl
0 0.99845076 120.54287 119.04529
100 1.1385461 121.01463 119.30691
200 1.2919124 121.55988 119.62214
300 1.4604432 122.16288 119.97235
400 1.6566796 122.85382 120.36895
500 1.8541167 123.65474 120.87374
600 2.1304108 124.58659 121.39118
700 2.4440606 125.60998 121.94412
800 2.7464702 126.82751 122.70806
900 3.1368325 128.24248 123.53753
1000 3.525079 129.7778 124.49051
1100 3.9323333 131.52935 125.63122
1200 4.4417899 133.42294 126.76067
1300 4.8800209 135.61719 128.29762
1400 5.2483198 137.82716 129.95517
1500 5.6249579 140.07888 131.64197
1600 5.8828459 142.31748 133.49376
1700 6.128986 144.46808 135.27518
1800 6.3794552 146.60086 137.03227
1900 6.6994241 148.74797 138.69946
2000 7.1120841 150.90091 140.23345
Loop time of 24.4105 on 8 procs / 2 threads for 2000 steps with 16000 atoms
Pair time (%) = 12.6336 (51.7548)
Neigh time (%) = 4.78039 (19.5834)
Comm time (%) = 6.38121 (26.1412)
Outpt time (%) = 0.00537094 (0.0220026)
Other time (%) = 0.609925 (2.49862)
Nlocal: 2000 ave 2011 max 1982 min
Histogram: 1 0 0 0 1 1 2 1 1 1
Nghost: 10476.2 ave 10507 max 10444 min
Histogram: 2 0 1 1 0 1 0 0 0 3
Neighs: 597585 ave 609329 max 582088 min
Histogram: 1 0 1 2 0 0 0 0 2 2
Total # of neighbors = 4780680
Ave neighs/atom = 298.793
Neighbor list builds = 141
Dangerous builds = 0
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