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lammps/tests/rigid-shake/rigid_langevin/log.metal-off
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LAMMPS (17 Jul 2010-ICMS)
#Input file for CO2
boundary p p p
units metal
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 = 3.14621 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 10.5082 KinEng = 29.7087 Temp = 295.6734
PotEng = -19.2006 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.8333
E_coul = 379.9710 E_long = -384.3382 Press = -382.5257
---------------- Step 100 ----- CPU = 0.2747 (sec) ----------------
TotEng = 17.4271 KinEng = 33.0526 Temp = 328.9534
PotEng = -15.6256 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.9938
E_coul = 380.7080 E_long = -384.3398 Press = 311.9818
---------------- Step 200 ----- CPU = 0.5328 (sec) ----------------
TotEng = 17.9981 KinEng = 32.6503 Temp = 324.9486
PotEng = -14.6521 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -12.5600
E_coul = 382.2496 E_long = -384.3418 Press = 124.7530
---------------- Step 300 ----- CPU = 0.7407 (sec) ----------------
TotEng = 21.8845 KinEng = 35.3769 Temp = 352.0852
PotEng = -13.4924 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -12.0771
E_coul = 382.9294 E_long = -384.3447 Press = 262.1231
---------------- Step 400 ----- CPU = 0.9427 (sec) ----------------
TotEng = 19.0781 KinEng = 32.3329 Temp = 321.7900
PotEng = -13.2548 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.6740
E_coul = 382.7686 E_long = -384.3494 Press = 145.3517
---------------- Step 500 ----- CPU = 1.1449 (sec) ----------------
TotEng = 20.4371 KinEng = 33.2334 Temp = 330.7524
PotEng = -12.7963 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.2465
E_coul = 382.8007 E_long = -384.3505 Press = 362.2877
---------------- Step 600 ----- CPU = 1.3480 (sec) ----------------
TotEng = 20.8696 KinEng = 33.3403 Temp = 331.8165
PotEng = -12.4707 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.3435
E_coul = 383.2226 E_long = -384.3499 Press = 316.8000
---------------- Step 700 ----- CPU = 1.5486 (sec) ----------------
TotEng = 21.1719 KinEng = 33.5118 Temp = 333.5231
PotEng = -12.3399 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.7317
E_coul = 383.7461 E_long = -384.3543 Press = 175.4073
---------------- Step 800 ----- CPU = 1.7492 (sec) ----------------
TotEng = 19.6786 KinEng = 32.0989 Temp = 319.4613
PotEng = -12.4203 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.7334
E_coul = 383.6681 E_long = -384.3550 Press = 228.2834
---------------- Step 900 ----- CPU = 1.9460 (sec) ----------------
TotEng = 19.6716 KinEng = 32.5775 Temp = 324.2246
PotEng = -12.9059 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.8432
E_coul = 383.2887 E_long = -384.3514 Press = 184.9733
---------------- Step 1000 ----- CPU = 2.1436 (sec) ----------------
TotEng = 20.0967 KinEng = 32.5870 Temp = 324.3187
PotEng = -12.4902 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.5162
E_coul = 383.3767 E_long = -384.3508 Press = 224.7213
Loop time of 2.14359 on 8 procs for 1000 steps with 1401 atoms
Pair time (%) = 1.0099 (47.1125)
Bond time (%) = 8.89599e-05 (0.00415005)
Kspce time (%) = 0.7267 (33.9011)
Neigh time (%) = 0.0148432 (0.692447)
Comm time (%) = 0.166704 (7.77686)
Outpt time (%) = 0.000458062 (0.0213689)
Other time (%) = 0.224895 (10.4915)
FFT time (% of Kspce) = 0.0686646 (9.44882)
FFT Gflps 3d (1d only) = 3.75208 10.0451
Nlocal: 175.125 ave 221 max 141 min
Histogram: 1 2 1 0 1 0 1 0 1 1
Nghost: 2809.62 ave 2947 max 2666 min
Histogram: 3 0 0 0 0 1 0 1 1 2
Neighs: 33758.2 ave 44288 max 25399 min
Histogram: 2 1 0 0 1 0 3 0 0 1
Total # of neighbors = 270066
Ave neighs/atom = 192.767
Ave special neighs/atom = 2
Neighbor list builds = 13
Dangerous builds = 0
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