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 8.13292 on 8 procs / 1 threads for 1000 steps with 16000 atoms
Pair time (%) = 5.65767 (69.5651)
Neigh time (%) = 0.186683 (2.2954)
Comm time (%) = 2.09271 (25.7313)
Outpt time (%) = 0.000496924 (0.00611003)
Other time (%) = 0.195357 (2.40206)
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
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 1.12246
pair_coeff 2 2 dpd/tstat/omp 0.1 1.0
variable prefactor equal 60.0
fix 3 all nve
thermo_style custom step temp etotal evdwl v_prefactor
thermo 100
run 2000
Memory usage per processor = 18.3808 Mbytes
Step Temp TotEng E_vdwl prefacto
0 1.0009007 3.7292423 2.227985 60
100 0.57724769 3.8086637 2.9428463 60
200 0.61573035 3.8768112 2.9532734 60
300 0.6545459 3.9504236 2.9686661 60
400 0.6944931 4.0231955 2.9815209 60
500 0.73401136 4.0996218 2.9986736 60
600 0.78059827 4.1798097 3.0089855 60
700 0.82948761 4.2641867 3.0200331 60
800 0.87572584 4.3450844 3.0315777 60
900 0.92305538 4.4302166 3.04572 60
1000 0.97274966 4.5205913 3.061558 60
1100 1.0287654 4.612728 3.0696763 60
1200 1.0842158 4.7038467 3.0776247 60
1300 1.1384806 4.8026955 3.0950813 60
1400 1.1977847 4.9050221 3.1084573 60
1500 1.2539179 5.0062848 3.1255256 60
1600 1.3190589 5.1140742 3.1356096 60
1700 1.3871054 5.2285425 3.1480145 60
1800 1.4544757 5.3377919 3.1562147 60
1900 1.5300441 5.4632188 3.1682961 60
2000 1.5976612 5.5924036 3.1960615 60
Loop time of 21.9289 on 8 procs / 1 threads for 2000 steps with 16000 atoms
Pair time (%) = 14.4106 (65.7152)
Neigh time (%) = 3.85439 (17.5768)
Comm time (%) = 3.37367 (15.3846)
Outpt time (%) = 0.0012086 (0.00551148)
Other time (%) = 0.288986 (1.31783)
Nlocal: 2000 ave 2031 max 1951 min
Histogram: 1 0 1 0 0 1 0 3 1 1
Nghost: 10443.1 ave 10523 max 10394 min
Histogram: 3 1 0 0 1 1 0 1 0 1
Neighs: 596499 ave 619976 max 572893 min
Histogram: 1 0 2 0 2 0 0 1 1 1
Total # of neighbors = 4771989
Ave neighs/atom = 298.249
Neighbor list builds = 146
Dangerous builds = 0