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lammps/examples/USER/openmp/log.dpd-tstat-omp
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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 1 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 = 10.1076 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 49.378554 48.788386
500 0.49801191 61.226781 60.47981
600 0.5969388 73.060729 72.165377
700 0.70626093 84.897439 83.838114
800 0.797497 96.76289 95.566719
900 0.90141032 108.61403 107.262
1000 0.99725236 120.53733 119.04154
Loop time of 6.86317 on 8 procs / 1 threads for 1000 steps with 16000 atoms
Pair time (%) = 5.40641 (78.7743)
Neigh time (%) = 0.136692 (1.99168)
Comm time (%) = 1.13783 (16.5788)
Outpt time (%) = 0.000375301 (0.00546833)
Other time (%) = 0.181858 (2.64976)
Nlocal: 2000 ave 2017 max 1978 min
Histogram: 1 0 0 0 2 2 1 1 0 1
Nghost: 10448 ave 10478 max 10408 min
Histogram: 1 0 0 1 1 0 2 1 1 1
Neighs: 603345 ave 614700 max 592354 min
Histogram: 1 0 3 1 0 0 0 0 1 2
Total # of neighbors = 4826761
Ave neighs/atom = 301.673
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 = 18.381 Mbytes
Step Temp TotEng E_vdwl
0 0.99725236 120.53733 119.04154
100 1.1417672 121.02281 119.31027
200 1.3028905 121.5793 119.62508
300 1.4786006 122.2072 119.98944
400 1.6709894 122.91969 120.41336
500 1.9238555 123.75012 120.86452
600 2.1766262 124.70672 121.44199
700 2.485829 125.78642 122.05791
800 2.7998899 126.97462 122.77505
900 3.177037 128.38214 123.61688
1000 3.5994093 129.92426 124.52548
1100 4.0710885 131.73215 125.6259
1200 4.5270194 133.75395 126.96385
1300 4.8956443 135.75895 128.41595
1400 5.3274285 137.90556 129.91491
1500 5.6081088 140.16305 131.75141
1600 5.9110681 142.44119 133.57514
1700 6.1746186 144.73323 135.47188
1800 6.4465099 146.87931 137.21015
1900 6.7299382 149.05488 138.96061
2000 7.1696442 151.1951 140.4413
Loop time of 19.4163 on 8 procs / 1 threads for 2000 steps with 16000 atoms
Pair time (%) = 12.9205 (66.5447)
Neigh time (%) = 3.29524 (16.9715)
Comm time (%) = 2.89149 (14.8921)
Outpt time (%) = 0.000926316 (0.00477082)
Other time (%) = 0.308129 (1.58696)
Nlocal: 2000 ave 2030 max 1985 min
Histogram: 2 2 2 0 0 0 0 1 0 1
Nghost: 10471.6 ave 10489 max 10441 min
Histogram: 1 0 0 1 1 0 1 0 3 1
Neighs: 597644 ave 614179 max 586236 min
Histogram: 3 0 0 1 0 1 2 0 0 1
Total # of neighbors = 4781154
Ave neighs/atom = 298.822
Neighbor list builds = 144
Dangerous builds = 0
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