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lammps/examples/USER/openmp/log.dpd
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LAMMPS (24 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
16000 atoms
variable prefactor equal 1.0+elapsed*(60.0-1.0)/1000
pair_coeff * * 0.0 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
# grow soft interaction potential
fix 3 all adapt 1 pair soft a * * prefactor
# output thermodynamic data
thermo_style custom step temp etotal evdwl v_prefactor
thermo 100
run 1000
Memory usage per processor = 10.1067 Mbytes
Step Temp TotEng E_vdwl prefacto
0 0 3.4747959 3.4747959 1
100 0.1 14.434393 14.284402 6.9
200 0.20099004 25.850678 25.549212 12.8
300 0.29414627 37.568915 37.127723 18.7
400 0.39347054 49.378555 48.788386 24.6
500 0.49817655 61.226728 60.479509 30.5
600 0.59636531 73.058183 72.163691 36.4
700 0.69528684 84.874103 83.831238 42.3
800 0.8 96.757939 95.558014 48.2
900 0.89864796 108.62712 107.27923 54.1
1000 1.0052633 120.56812 119.06032 60
Loop time of 7.69998 on 8 procs for 1000 steps with 16000 atoms
Pair time (%) = 6.05866 (78.6841)
Neigh time (%) = 0.114759 (1.49038)
Comm time (%) = 1.3441 (17.4559)
Outpt time (%) = 0.000477761 (0.00620471)
Other time (%) = 0.181988 (2.36349)
Nlocal: 2000 ave 2026 max 1974 min
Histogram: 1 1 0 0 2 0 2 1 0 1
Nghost: 10461.9 ave 10491 max 10414 min
Histogram: 1 0 0 1 1 0 1 1 1 2
Neighs: 603328 ave 616706 max 588087 min
Histogram: 1 0 1 1 1 0 1 2 0 1
Total # of neighbors = 4826627
Ave neighs/atom = 301.664
Neighbor list builds = 6
Dangerous builds = 0
unfix 1
unfix 2
unfix 3
variable prefactor equal 60.0
reset_timestep 0
#----------------------------------------------------------------------------#
#set DPD pair coefficients
pair_style dpd 1.0 3.0 34387
pair_coeff 1 1 78.0 4.5 1.0
pair_coeff 1 2 50.0 4.5 1.0
pair_coeff 2 2 78.0 4.5 1.0
fix 3 all nve
thermo_style custom step temp etotal evdwl
thermo 100
run 2000
Memory usage per processor = 10.4118 Mbytes
Step Temp TotEng E_vdwl
0 1.0052633 21.23488 19.72708
100 1.2838453 11.784165 9.8585172
200 1.0495729 11.120264 9.5460035
300 1.0269625 11.048353 9.5080053
400 1.0199326 11.017177 9.4873735
500 1.0172129 11.003086 9.4773623
600 1.0014059 10.990828 9.4888134
700 1.0246795 11.022727 9.4858038
800 1.0135906 11.022056 9.5017653
900 1.003915 10.982569 9.4767904
1000 1.0259849 11.018178 9.4792972
1100 1.0019143 10.999547 9.4967696
1200 1.0066451 10.998946 9.4890724
1300 1.0037336 11.009344 9.5038373
1400 1.0156764 11.004724 9.4813047
1500 1.0135834 11.020845 9.5005646
1600 1.0045133 10.999041 9.4923655
1700 1.014057 10.993478 9.4724877
1800 1.0130743 11.012327 9.4928105
1900 1.0149027 10.997648 9.4753893
2000 1.0065239 10.996475 9.4867831
Loop time of 16.1526 on 8 procs for 2000 steps with 16000 atoms
Pair time (%) = 10.6561 (65.9713)
Neigh time (%) = 2.5329 (15.681)
Comm time (%) = 2.70558 (16.7501)
Outpt time (%) = 0.00102469 (0.00634381)
Other time (%) = 0.25703 (1.59125)
Nlocal: 2000 ave 2020 max 1987 min
Histogram: 2 1 1 1 1 0 0 0 1 1
Nghost: 9897.5 ave 9936 max 9876 min
Histogram: 1 2 2 1 0 0 0 1 0 1
Neighs: 537706 ave 552356 max 527347 min
Histogram: 2 2 0 1 0 0 1 0 0 2
Total # of neighbors = 4301648
Ave neighs/atom = 268.853
Neighbor list builds = 112
Dangerous builds = 0
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