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lammps/tests/rigid-shake/rigid_nve/log.lj-on
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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)
1 by 2 by 2 processor grid
using 2 OpenMP thread(s) per MPI task
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 = 2057 432 1683
Memory usage per processor = 3.25941 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 = 0.3156 (sec) ----------------
TotEng = 344740.0822 KinEng = 344693.7687 Temp = 295.6207
PotEng = 46.3135 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 46.5628
E_coul = 26.4417 E_long = -26.6910 Press = 1.0938
---------------- Step 200 ----- CPU = 0.6479 (sec) ----------------
TotEng = 344739.8148 KinEng = 343722.4687 Temp = 294.7877
PotEng = 1017.3461 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 1017.5158
E_coul = 26.5212 E_long = -26.6910 Press = 1.1321
---------------- Step 300 ----- CPU = 0.9742 (sec) ----------------
TotEng = 344740.2734 KinEng = 341479.9163 Temp = 292.8644
PotEng = 3260.3572 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3260.4780
E_coul = 26.5702 E_long = -26.6909 Press = 1.2249
---------------- Step 400 ----- CPU = 1.3068 (sec) ----------------
TotEng = 344739.9315 KinEng = 340044.5421 Temp = 291.6334
PotEng = 4695.3894 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4695.4750
E_coul = 26.6055 E_long = -26.6911 Press = 1.2721
---------------- Step 500 ----- CPU = 1.6378 (sec) ----------------
TotEng = 344739.8411 KinEng = 341366.2928 Temp = 292.7670
PotEng = 3373.5482 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3373.6274
E_coul = 26.6121 E_long = -26.6913 Press = 1.2188
---------------- Step 600 ----- CPU = 1.9740 (sec) ----------------
TotEng = 344739.6260 KinEng = 340927.6978 Temp = 292.3908
PotEng = 3811.9282 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3811.8086
E_coul = 26.8110 E_long = -26.6915 Press = 1.2432
---------------- Step 700 ----- CPU = 2.3087 (sec) ----------------
TotEng = 344739.8631 KinEng = 342409.8567 Temp = 293.6620
PotEng = 2330.0064 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2329.9957
E_coul = 26.7020 E_long = -26.6913 Press = 1.1670
---------------- Step 800 ----- CPU = 2.6459 (sec) ----------------
TotEng = 344739.5412 KinEng = 341710.7148 Temp = 293.0624
PotEng = 3028.8263 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3028.7805
E_coul = 26.7368 E_long = -26.6910 Press = 1.1967
---------------- Step 900 ----- CPU = 2.9772 (sec) ----------------
TotEng = 344739.7341 KinEng = 342101.0991 Temp = 293.3972
PotEng = 2638.6350 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2638.6452
E_coul = 26.6812 E_long = -26.6914 Press = 1.1764
---------------- Step 1000 ----- CPU = 3.3137 (sec) ----------------
TotEng = 344740.0808 KinEng = 342521.4609 Temp = 293.7577
PotEng = 2218.6199 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2218.5504
E_coul = 26.7613 E_long = -26.6918 Press = 1.1466
Loop time of 3.31376 on 8 procs (4 MPI x 2 OpenMP) for 1000 steps with 1401 atoms
Pair time (%) = 1.73464 (52.3468)
Bond time (%) = 8.70824e-05 (0.00262791)
Kspce time (%) = 0.954788 (28.8129)
Neigh time (%) = 0.186964 (5.64207)
Comm time (%) = 0.144202 (4.35161)
Outpt time (%) = 0.000441253 (0.0133158)
Other time (%) = 0.29263 (8.83075)
FFT time (% of Kspce) = 0.0784039 (8.21166)
FFT Gflps 3d (1d only) = 3.286 12.1689
Nlocal: 350.25 ave 407 max 317 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Nghost: 3136.75 ave 3297 max 2942 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 52208 ave 67113 max 43542 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 208832
Ave neighs/atom = 149.059
Ave special neighs/atom = 2
Neighbor list builds = 94
Dangerous builds = 39
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