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lammps/tests/rigid-shake/rigid/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)
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 molecule torque * off off off
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 = 3.30748 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 = 0.3159 (sec) ----------------
TotEng = 15.8269 KinEng = 32.5860 Temp = 324.3094
PotEng = -16.7591 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.1886
E_coul = 380.7706 E_long = -384.3411 Press = 239.0638
---------------- Step 200 ----- CPU = 0.6367 (sec) ----------------
TotEng = 22.4806 KinEng = 37.0160 Temp = 368.3978
PotEng = -14.5354 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -12.3293
E_coul = 382.1371 E_long = -384.3431 Press = 352.4018
---------------- Step 300 ----- CPU = 0.9624 (sec) ----------------
TotEng = 29.6636 KinEng = 43.0129 Temp = 428.0822
PotEng = -13.3494 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -11.8539
E_coul = 382.8519 E_long = -384.3474 Press = 389.6042
---------------- Step 400 ----- CPU = 1.2838 (sec) ----------------
TotEng = 35.6128 KinEng = 47.6189 Temp = 473.9230
PotEng = -12.0061 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -10.6411
E_coul = 382.9855 E_long = -384.3505 Press = 469.6762
---------------- Step 500 ----- CPU = 1.6070 (sec) ----------------
TotEng = 43.0531 KinEng = 54.8881 Temp = 546.2691
PotEng = -11.8350 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -10.2134
E_coul = 382.7320 E_long = -384.3537 Press = 494.6392
---------------- Step 600 ----- CPU = 1.9308 (sec) ----------------
TotEng = 48.7385 KinEng = 59.4140 Temp = 591.3126
PotEng = -10.6755 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -9.1274
E_coul = 382.8161 E_long = -384.3642 Press = 553.5863
---------------- Step 700 ----- CPU = 2.2543 (sec) ----------------
TotEng = 55.0720 KinEng = 65.7377 Temp = 654.2478
PotEng = -10.6657 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -9.2608
E_coul = 382.9716 E_long = -384.3765 Press = 566.5409
---------------- Step 800 ----- CPU = 2.5745 (sec) ----------------
TotEng = 61.0960 KinEng = 70.7834 Temp = 704.4650
PotEng = -9.6874 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -8.5237
E_coul = 383.2192 E_long = -384.3829 Press = 635.7100
---------------- Step 900 ----- CPU = 2.8945 (sec) ----------------
TotEng = 66.5070 KinEng = 74.9057 Temp = 745.4915
PotEng = -8.3987 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -7.4816
E_coul = 383.4667 E_long = -384.3837 Press = 776.3559
---------------- Step 1000 ----- CPU = 3.2118 (sec) ----------------
TotEng = 71.9173 KinEng = 80.5695 Temp = 801.8606
PotEng = -8.6522 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -7.8316
E_coul = 383.5632 E_long = -384.3838 Press = 787.5057
Loop time of 3.21182 on 8 procs (4 MPI x 2 OpenMP) for 1000 steps with 1401 atoms
Pair time (%) = 1.96777 (61.2666)
Bond time (%) = 0.000101447 (0.00315855)
Kspce time (%) = 0.860084 (26.7787)
Neigh time (%) = 0.0471143 (1.4669)
Comm time (%) = 0.126608 (3.94194)
Outpt time (%) = 0.000413597 (0.0128773)
Other time (%) = 0.209728 (6.52987)
FFT time (% of Kspce) = 0.0625134 (7.26828)
FFT Gflps 3d (1d only) = 4.12128 6.86531
Nlocal: 350.25 ave 389 max 322 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 3733.5 ave 3890 max 3575 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 67388.8 ave 79340 max 59145 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 269555
Ave neighs/atom = 192.402
Ave special neighs/atom = 2
Neighbor list builds = 21
Dangerous builds = 0
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