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lammps/tests/rigid-shake/rigid_langevin/log.lj-off
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LAMMPS (17 Jul 2010-ICMS)
#Input file for CO2
boundary p p p
units lj
atom_style full
read_data initial.conf
1 = max bonds/atom
1 = max angles/atom
orthogonal box = (-25 -25 -25) to (25 25 25)
2 by 2 by 2 processor grid
1401 atoms
934 bonds
467 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
mass 1 12.0107
mass 2 15.9994
pair_style lj/charmm/coul/long 16.0 18.0 18.0
kspace_style pppm 5.0e-5
pair_coeff 1 1 0.0023266827 2.800
pair_coeff 1 2 0.0039798693 2.925
pair_coeff 2 2 0.0068077011 3.050
velocity all create 300.0 234324324 dist gaussian mom yes rot yes
thermo_style multi
thermo 100
thermo_modify norm no
fix 1 all rigid molecule torque * off off off
467 rigid bodies with 1401 atoms
fix 2 all langevin 300.0 300.0 0.1 812952
#dump 1 all dcd 50 co2.dcd
#dump_modify 1 unwrap yes
timestep 0.001
run 1000
PPPM initialization ...
G vector = 0.137869
grid = 12 12 12
stencil order = 5
RMS precision = 2.58637e-05
using double precision FFTs
brick FFT buffer size/proc = 1331 288 1089
Memory usage per processor = 3.10893 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 344740.0986 KinEng = 344755.2352 Temp = 295.6734
PotEng = -15.1366 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.8333
E_coul = 26.3875 E_long = -26.6908 Press = -1.7942
---------------- Step 100 ----- CPU = 0.2413 (sec) ----------------
TotEng = 351530.9262 KinEng = 351291.0775 Temp = 301.2788
PotEng = 239.8487 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 240.0790
E_coul = 26.4607 E_long = -26.6909 Press = 1.4882
---------------- Step 200 ----- CPU = 0.4599 (sec) ----------------
TotEng = 350865.6733 KinEng = 349327.7580 Temp = 299.5950
PotEng = 1537.9153 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 1538.0344
E_coul = 26.5719 E_long = -26.6910 Press = 1.1857
---------------- Step 300 ----- CPU = 0.6506 (sec) ----------------
TotEng = 362880.2451 KinEng = 360270.5276 Temp = 308.9799
PotEng = 2609.7175 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2609.7985
E_coul = 26.6099 E_long = -26.6909 Press = 0.8055
---------------- Step 400 ----- CPU = 0.8424 (sec) ----------------
TotEng = 370093.3018 KinEng = 367191.5059 Temp = 314.9155
PotEng = 2901.7959 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2901.8981
E_coul = 26.5886 E_long = -26.6908 Press = 1.7317
---------------- Step 500 ----- CPU = 1.0353 (sec) ----------------
TotEng = 349642.0725 KinEng = 347047.1308 Temp = 297.6390
PotEng = 2594.9418 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2594.9874
E_coul = 26.6450 E_long = -26.6907 Press = 1.9286
---------------- Step 600 ----- CPU = 1.2272 (sec) ----------------
TotEng = 349814.2388 KinEng = 345279.0786 Temp = 296.1227
PotEng = 4535.1602 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4535.1782
E_coul = 26.6729 E_long = -26.6909 Press = 1.6876
---------------- Step 700 ----- CPU = 1.4170 (sec) ----------------
TotEng = 354182.6593 KinEng = 350675.2016 Temp = 300.7506
PotEng = 3507.4577 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3507.5532
E_coul = 26.5955 E_long = -26.6910 Press = 0.9394
---------------- Step 800 ----- CPU = 1.6085 (sec) ----------------
TotEng = 365340.6120 KinEng = 361451.9352 Temp = 309.9931
PotEng = 3888.6768 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3888.9082
E_coul = 26.4593 E_long = -26.6907 Press = 0.2937
---------------- Step 900 ----- CPU = 1.7981 (sec) ----------------
TotEng = 353787.2259 KinEng = 349525.3153 Temp = 299.7644
PotEng = 4261.9106 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4262.1230
E_coul = 26.4782 E_long = -26.6907 Press = 1.6209
---------------- Step 1000 ----- CPU = 1.9862 (sec) ----------------
TotEng = 346261.4673 KinEng = 341093.3342 Temp = 292.5329
PotEng = 5168.1332 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 5168.2405
E_coul = 26.5838 E_long = -26.6911 Press = 1.0085
Loop time of 1.98624 on 8 procs for 1000 steps with 1401 atoms
Pair time (%) = 0.90127 (45.3758)
Bond time (%) = 9.31323e-05 (0.00468888)
Kspce time (%) = 0.639515 (32.1973)
Neigh time (%) = 0.0953071 (4.79838)
Comm time (%) = 0.136249 (6.85965)
Outpt time (%) = 0.000507295 (0.0255405)
Other time (%) = 0.213295 (10.7387)
FFT time (% of Kspce) = 0.0714004 (11.1648)
FFT Gflps 3d (1d only) = 3.60831 20.9723
Nlocal: 175.125 ave 220 max 138 min
Histogram: 2 0 1 1 1 0 1 1 0 1
Nghost: 2338.5 ave 2417 max 2253 min
Histogram: 1 1 1 0 0 0 3 0 1 1
Neighs: 26167.1 ave 33710 max 19088 min
Histogram: 1 1 1 0 0 2 0 2 0 1
Total # of neighbors = 209337
Ave neighs/atom = 149.42
Ave special neighs/atom = 2
Neighbor list builds = 95
Dangerous builds = 56
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