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lammps/examples/USER/openmp/log.dpd-omp
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log.dpd-omp
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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/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
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/omp a * * prefactor
# output thermodynamic data
thermo_style custom step temp etotal evdwl v_prefactor
thermo 100
run 1000
Memory usage per processor = 10.1074 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 49.378554 48.788386 24.6
500 0.49799193 61.226917 60.479976 30.5
600 0.59527044 73.049028 72.156179 36.4
700 0.69279953 84.892076 83.852942 42.3
800 0.79373222 96.762983 95.572459 48.2
900 0.89806604 108.66527 107.31825 54.1
1000 1.0009007 120.59602 119.09476 60
Loop time of 7.0399 on 8 procs / 1 threads for 1000 steps with 16000 atoms
Pair time (%) = 5.40172 (76.7301)
Neigh time (%) = 0.176099 (2.50144)
Comm time (%) = 1.27777 (18.1504)
Outpt time (%) = 0.000469029 (0.00666244)
Other time (%) = 0.183845 (2.61147)
Nlocal: 2000 ave 2023 max 1985 min
Histogram: 1 1 1 1 2 1 0 0 0 1
Nghost: 10448.1 ave 10474 max 10405 min
Histogram: 1 0 0 1 0 1 1 2 0 2
Neighs: 603387 ave 615777 max 592726 min
Histogram: 2 1 0 1 1 0 0 0 2 1
Total # of neighbors = 4827095
Ave neighs/atom = 301.693
Neighbor list builds = 9
Dangerous builds = 0
unfix 1
unfix 2
unfix 3
variable prefactor equal 60.0
reset_timestep 0
#----------------------------------------------------------------------------#
#set DPD pair coefficients
pair_style dpd/omp 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 = 10.4119 Mbytes
Step Temp TotEng E_vdwl
0 1.0009007 21.183553 19.682296
100 1.2677264 11.748733 9.8472619
200 1.0380907 11.09778 9.5407417
300 1.0116862 11.014118 9.4966835
400 1.0034267 10.992548 9.4875019
500 1.0264539 11.026469 9.4868843
600 1.0088563 11.00319 9.4900005
700 1.0205558 11.04049 9.5097516
800 1.0119593 11.006913 9.4890693
900 1.001663 10.994889 9.4924886
1000 1.0132597 11.00485 9.4850553
1100 1.0083477 10.995671 9.4832437
1200 1.009426 11.005076 9.4910314
1300 1.0207462 11.013362 9.4823386
1400 1.0091144 10.99952 9.4859429
1500 1.0077436 10.998768 9.4872473
1600 0.99439454 10.978835 9.487336
1700 1.0066221 11.004553 9.4947138
1800 1.0106932 11.010639 9.4946935
1900 1.009995 11.007309 9.4924112
2000 1.0088878 10.999458 9.4862205
Loop time of 16.0294 on 8 procs / 1 threads for 2000 steps with 16000 atoms
Pair time (%) = 10.5902 (66.0675)
Neigh time (%) = 2.54414 (15.8717)
Comm time (%) = 2.63236 (16.4221)
Outpt time (%) = 0.00102207 (0.00637623)
Other time (%) = 0.261646 (1.63229)
Nlocal: 2000 ave 2008 max 1986 min
Histogram: 1 0 0 0 0 2 3 0 0 2
Nghost: 9888 ave 9899 max 9876 min
Histogram: 1 0 0 1 2 1 1 0 1 1
Neighs: 537731 ave 547969 max 528537 min
Histogram: 2 1 0 1 1 0 0 0 2 1
Total # of neighbors = 4301848
Ave neighs/atom = 268.865
Neighbor list builds = 111
Dangerous builds = 0
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