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lammps/tests/rigid-shake/rigid_nve/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/nve molecule torque * on on on
467 rigid bodies with 1401 atoms
#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 = 0.2517 (sec) ----------------
TotEng = 15.8219 KinEng = 32.5823 Temp = 324.2723
PotEng = -16.7604 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.1895
E_coul = 380.7701 E_long = -384.3411 Press = 238.9608
---------------- Step 200 ----- CPU = 0.4629 (sec) ----------------
TotEng = 22.4666 KinEng = 37.0052 Temp = 368.2910
PotEng = -14.5387 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -12.3314
E_coul = 382.1359 E_long = -384.3431 Press = 352.1535
---------------- Step 300 ----- CPU = 0.6754 (sec) ----------------
TotEng = 29.6356 KinEng = 42.9908 Temp = 427.8616
PotEng = -13.3552 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.8573
E_coul = 382.8494 E_long = -384.3474 Press = 389.1378
---------------- Step 400 ----- CPU = 0.8916 (sec) ----------------
TotEng = 35.5704 KinEng = 47.5790 Temp = 473.5259
PotEng = -12.0086 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -10.6426
E_coul = 382.9845 E_long = -384.3505 Press = 469.3340
---------------- Step 500 ----- CPU = 1.1075 (sec) ----------------
TotEng = 42.9936 KinEng = 54.8318 Temp = 545.7083
PotEng = -11.8382 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -10.2137
E_coul = 382.7291 E_long = -384.3536 Press = 494.2485
---------------- Step 600 ----- CPU = 1.3275 (sec) ----------------
TotEng = 48.6636 KinEng = 59.3501 Temp = 590.6758
PotEng = -10.6864 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -9.1358
E_coul = 382.8135 E_long = -384.3641 Press = 552.4849
---------------- Step 700 ----- CPU = 1.5433 (sec) ----------------
TotEng = 54.9820 KinEng = 65.6595 Temp = 653.4697
PotEng = -10.6775 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -9.2698
E_coul = 382.9687 E_long = -384.3764 Press = 565.3195
---------------- Step 800 ----- CPU = 1.7594 (sec) ----------------
TotEng = 60.9901 KinEng = 70.6948 Temp = 703.5834
PotEng = -9.7047 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -8.5370
E_coul = 383.2152 E_long = -384.3828 Press = 634.2642
---------------- Step 900 ----- CPU = 1.9724 (sec) ----------------
TotEng = 66.3822 KinEng = 74.8227 Temp = 744.6660
PotEng = -8.4405 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -7.5196
E_coul = 383.4627 E_long = -384.3836 Press = 772.0471
---------------- Step 1000 ----- CPU = 2.1811 (sec) ----------------
TotEng = 71.7759 KinEng = 80.3971 Temp = 800.1445
PotEng = -8.6212 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -7.8022
E_coul = 383.5648 E_long = -384.3838 Press = 788.2419
Loop time of 2.18109 on 8 procs for 1000 steps with 1401 atoms
Pair time (%) = 0.947644 (43.4481)
Bond time (%) = 8.85129e-05 (0.00405819)
Kspce time (%) = 0.758691 (34.7849)
Neigh time (%) = 0.0244146 (1.11937)
Comm time (%) = 0.156118 (7.15778)
Outpt time (%) = 0.000493765 (0.0226384)
Other time (%) = 0.293645 (13.4632)
FFT time (% of Kspce) = 0.0809252 (10.6664)
FFT Gflps 3d (1d only) = 3.18362 33.2748
Nlocal: 175.125 ave 208 max 143 min
Histogram: 1 0 0 2 0 3 1 0 0 1
Nghost: 2847.38 ave 2993 max 2710 min
Histogram: 1 1 1 0 0 3 0 0 1 1
Neighs: 33695.5 ave 42516 max 24492 min
Histogram: 1 0 0 0 3 2 1 0 0 1
Total # of neighbors = 269564
Ave neighs/atom = 192.408
Ave special neighs/atom = 2
Neighbor list builds = 21
Dangerous builds = 0
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