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lammps/tests/rigid-shake/rigid_langevin/log.metal-on
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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 * on on on
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 = 0.2724 (sec) ----------------
TotEng = 10.1468 KinEng = 28.8931 Temp = 287.5561
PotEng = -18.7463 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.8701
E_coul = 379.4684 E_long = -384.3446 Press = 205.9033
---------------- Step 200 ----- CPU = 0.5442 (sec) ----------------
TotEng = 10.3654 KinEng = 29.5684 Temp = 294.2763
PotEng = -19.2029 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.5090
E_coul = 379.6533 E_long = -384.3472 Press = -21.5692
---------------- Step 300 ----- CPU = 0.7876 (sec) ----------------
TotEng = 10.3444 KinEng = 29.3356 Temp = 291.9593
PotEng = -18.9912 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.5707
E_coul = 379.9275 E_long = -384.3479 Press = 66.7616
---------------- Step 400 ----- CPU = 1.0708 (sec) ----------------
TotEng = 11.6972 KinEng = 30.9696 Temp = 308.2216
PotEng = -19.2724 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.8114
E_coul = 379.8859 E_long = -384.3468 Press = 12.0671
---------------- Step 500 ----- CPU = 1.3668 (sec) ----------------
TotEng = 11.6819 KinEng = 30.4094 Temp = 302.6466
PotEng = -18.7275 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4456
E_coul = 380.0658 E_long = -384.3478 Press = 226.5902
---------------- Step 600 ----- CPU = 1.6620 (sec) ----------------
TotEng = 9.5590 KinEng = 28.4849 Temp = 283.4937
PotEng = -18.9259 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.6593
E_coul = 380.0781 E_long = -384.3447 Press = 94.9469
---------------- Step 700 ----- CPU = 1.9496 (sec) ----------------
TotEng = 11.0388 KinEng = 30.0776 Temp = 299.3445
PotEng = -19.0388 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.7464
E_coul = 380.0512 E_long = -384.3436 Press = 171.7006
---------------- Step 800 ----- CPU = 2.2587 (sec) ----------------
TotEng = 12.0624 KinEng = 30.7787 Temp = 306.3216
PotEng = -18.7163 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4610
E_coul = 380.0909 E_long = -384.3461 Press = 94.5223
---------------- Step 900 ----- CPU = 2.5701 (sec) ----------------
TotEng = 12.0893 KinEng = 30.6666 Temp = 305.2062
PotEng = -18.5773 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.1298
E_coul = 379.8965 E_long = -384.3440 Press = 246.1572
---------------- Step 1000 ----- CPU = 2.8690 (sec) ----------------
TotEng = 10.0256 KinEng = 28.5106 Temp = 283.7489
PotEng = -18.4850 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.3785
E_coul = 380.2339 E_long = -384.3404 Press = 172.3974
Loop time of 2.86902 on 8 procs for 1000 steps with 1401 atoms
Pair time (%) = 1.15709 (40.3306)
Bond time (%) = 9.84669e-05 (0.00343207)
Kspce time (%) = 1.18814 (41.4128)
Neigh time (%) = 0.0158997 (0.554186)
Comm time (%) = 0.21754 (7.58237)
Outpt time (%) = 0.000677407 (0.0236111)
Other time (%) = 0.289571 (10.093)
FFT time (% of Kspce) = 0.113964 (9.5918)
FFT Gflps 3d (1d only) = 2.26067 13.7964
Nlocal: 175.125 ave 233 max 142 min
Histogram: 3 1 0 0 1 1 0 1 0 1
Nghost: 2796.12 ave 2972 max 2637 min
Histogram: 3 0 0 0 0 2 1 0 1 1
Neighs: 33885.4 ave 47214 max 24375 min
Histogram: 2 1 0 1 0 2 1 0 0 1
Total # of neighbors = 271083
Ave neighs/atom = 193.493
Ave special neighs/atom = 2
Neighbor list builds = 12
Dangerous builds = 0
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