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lammps/examples/USER/openmp/log.dpd-tstat
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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 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 ebond
thermo 100
run 1000
Memory usage per processor = 10.1067 Mbytes
Step Temp TotEng E_vdwl E_bond
0 0 3.4747959 3.4747959 0
100 0.1 14.434393 14.284402 0
200 0.20099004 25.850678 25.549212 0
300 0.29414627 37.568915 37.127723 0
400 0.39347054 49.378554 48.788386 0
500 0.49800797 61.226756 60.47979 0
600 0.59655743 73.060353 72.165572 0
700 0.69233947 84.890083 83.851639 0
800 0.79382613 96.777241 95.586576 0
900 0.89563674 108.6763 107.33293 0
1000 0.99873603 120.57321 119.0752 0
Loop time of 7.13833 on 8 procs / 1 threads for 1000 steps with 16000 atoms
Pair time (%) = 5.69758 (79.8167)
Neigh time (%) = 0.0969799 (1.35858)
Comm time (%) = 1.16756 (16.3561)
Outpt time (%) = 0.000392944 (0.0055047)
Other time (%) = 0.17582 (2.46304)
Nlocal: 2000 ave 2014 max 1989 min
Histogram: 2 2 0 0 0 1 0 1 1 1
Nghost: 10443.1 ave 10491 max 10397 min
Histogram: 1 1 0 1 0 3 0 1 0 1
Neighs: 603190 ave 616824 max 594487 min
Histogram: 3 1 0 1 0 0 1 0 1 1
Total # of neighbors = 4825517
Ave neighs/atom = 301.595
Neighbor list builds = 5
Dangerous builds = 0
reset_timestep 0
#----------------------------------------------------------------------------#
#set DPD pair coefficients
pair_style hybrid/overlay soft 1.12246 dpd/tstat 1.0 1.5 3.0 34387
pair_coeff * * soft 60.0 60.0 1.12246
pair_coeff 2 2 dpd/tstat 0.1 1.0
unfix 1
unfix 2
fix 3 all nve
thermo 100
run 2000
Memory usage per processor = 18.38 Mbytes
Step Temp TotEng E_vdwl E_bond
0 0.99873603 120.57321 119.0752 0
100 1.1358054 121.03811 119.33451 0
200 1.3107634 121.58239 119.61637 0
300 1.4682645 122.2296 120.02734 0
400 1.6844445 122.95683 120.43032 0
500 1.9129495 123.81128 120.94204 0
600 2.1848602 124.75903 121.48194 0
700 2.4766145 125.827 122.11231 0
800 2.7964991 127.06365 122.86916 0
900 3.1956477 128.44615 123.65298 0
1000 3.6072279 130.00848 124.59798 0
1100 3.997759 131.73898 125.74272 0
1200 4.4633987 133.66436 126.96968 0
1300 4.8994654 135.71217 128.36343 0
1400 5.288878 137.92412 129.9913 0
1500 5.6601581 140.25609 131.76638 0
1600 5.9056701 142.58128 133.72333 0
1700 6.1877645 144.85501 135.57394 0
1800 6.5293897 147.01516 137.22169 0
1900 6.8678367 149.16939 138.86828 0
2000 7.1472383 151.26772 140.54753 0
Loop time of 19.6967 on 8 procs / 1 threads for 2000 steps with 16000 atoms
Pair time (%) = 13.5884 (68.988)
Neigh time (%) = 3.31539 (16.8322)
Comm time (%) = 2.49786 (12.6816)
Outpt time (%) = 0.000938892 (0.00476675)
Other time (%) = 0.294165 (1.49347)
Nlocal: 2000 ave 2024 max 1985 min
Histogram: 2 1 1 0 1 1 1 0 0 1
Nghost: 10472.8 ave 10506 max 10441 min
Histogram: 1 0 1 1 1 2 1 0 0 1
Neighs: 597572 ave 605838 max 587158 min
Histogram: 2 1 0 0 0 1 1 0 0 3
Total # of neighbors = 4780573
Ave neighs/atom = 298.786
Neighbor list builds = 146
Dangerous builds = 0
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