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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 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 = 3.25941 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 = 0.3115 (sec) ----------------
TotEng = 344772.2370 KinEng = 344725.7745 Temp = 295.6482
PotEng = 46.4624 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 46.7117
E_coul = 26.4417 E_long = -26.6910 Press = 1.0938
---------------- Step 200 ----- CPU = 0.6201 (sec) ----------------
TotEng = 346904.7944 KinEng = 345430.6201 Temp = 296.2527
PotEng = 1474.1743 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 1474.3336
E_coul = 26.5317 E_long = -26.6910 Press = 1.1716
---------------- Step 300 ----- CPU = 0.9264 (sec) ----------------
TotEng = 357114.7697 KinEng = 352579.7952 Temp = 302.3840
PotEng = 4534.9746 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4535.0745
E_coul = 26.5911 E_long = -26.6910 Press = 1.3495
---------------- Step 400 ----- CPU = 1.2339 (sec) ----------------
TotEng = 369097.5472 KinEng = 360958.2310 Temp = 309.5697
PotEng = 8139.3162 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 8139.4180
E_coul = 26.5894 E_long = -26.6911 Press = 1.5452
---------------- Step 500 ----- CPU = 1.5431 (sec) ----------------
TotEng = 375597.5430 KinEng = 370251.3100 Temp = 317.5397
PotEng = 5346.2331 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 5346.3421
E_coul = 26.5824 E_long = -26.6914 Press = 1.4809
---------------- Step 600 ----- CPU = 1.8514 (sec) ----------------
TotEng = 386397.7881 KinEng = 378226.0588 Temp = 324.3791
PotEng = 8171.7293 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 8171.6964
E_coul = 26.7249 E_long = -26.6921 Press = 1.6902
---------------- Step 700 ----- CPU = 2.1605 (sec) ----------------
TotEng = 402961.4174 KinEng = 396280.0431 Temp = 339.8628
PotEng = 6681.3743 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 6681.4405
E_coul = 26.6261 E_long = -26.6924 Press = 1.7484
---------------- Step 800 ----- CPU = 2.4759 (sec) ----------------
TotEng = 415729.8538 KinEng = 412709.3206 Temp = 353.9531
PotEng = 3020.5332 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3020.6891
E_coul = 26.5360 E_long = -26.6918 Press = 1.5833
---------------- Step 900 ----- CPU = 2.7911 (sec) ----------------
TotEng = 425946.5734 KinEng = 421774.0457 Temp = 361.7273
PotEng = 4172.5277 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4172.6416
E_coul = 26.5776 E_long = -26.6916 Press = 1.7215
---------------- Step 1000 ----- CPU = 3.1064 (sec) ----------------
TotEng = 436948.0647 KinEng = 433001.3969 Temp = 371.3563
PotEng = 3946.6678 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3946.6609
E_coul = 26.6986 E_long = -26.6917 Press = 1.7439
Loop time of 3.10638 on 8 procs (4 MPI x 2 OpenMP) for 1000 steps with 1401 atoms
Pair time (%) = 1.71626 (55.2494)
Bond time (%) = 9.44138e-05 (0.00303935)
Kspce time (%) = 0.857809 (27.6144)
Neigh time (%) = 0.192054 (6.18255)
Comm time (%) = 0.139139 (4.47915)
Outpt time (%) = 0.000393212 (0.0126582)
Other time (%) = 0.200636 (6.45884)
FFT time (% of Kspce) = 0.0625134 (7.28756)
FFT Gflps 3d (1d only) = 4.12128 12.2795
Nlocal: 350.25 ave 407 max 319 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Nghost: 3144.75 ave 3282 max 2963 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 52165.5 ave 67241 max 43805 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 208662
Ave neighs/atom = 148.938
Ave special neighs/atom = 2
Neighbor list builds = 98
Dangerous builds = 79
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