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lammps/tests/rigid-shake/rigid_nvt/log.lj-off
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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/nvt molecule temp 300.0 300.0 0.1 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 = 0.3161 (sec) ----------------
TotEng = 350250.8186 KinEng = 350203.6315 Temp = 300.3462
PotEng = 47.1872 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 47.4367
E_coul = 26.4415 E_long = -26.6910 Press = 1.0762
---------------- Step 200 ----- CPU = 0.6350 (sec) ----------------
TotEng = 370339.7865 KinEng = 368845.0941 Temp = 316.3337
PotEng = 1494.6924 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 1494.8553
E_coul = 26.5281 E_long = -26.6910 Press = 1.2287
---------------- Step 300 ----- CPU = 0.9587 (sec) ----------------
TotEng = 405090.2178 KinEng = 399794.5078 Temp = 342.8769
PotEng = 5295.7100 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 5295.8196
E_coul = 26.5814 E_long = -26.6910 Press = 1.6286
---------------- Step 400 ----- CPU = 1.2854 (sec) ----------------
TotEng = 387090.8099 KinEng = 379796.6766 Temp = 325.7261
PotEng = 7294.1333 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 7294.2179
E_coul = 26.6066 E_long = -26.6912 Press = 1.6615
---------------- Step 500 ----- CPU = 1.6156 (sec) ----------------
TotEng = 369033.2351 KinEng = 363414.1331 Temp = 311.6759
PotEng = 5619.1019 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 5619.1698
E_coul = 26.6235 E_long = -26.6914 Press = 1.4431
---------------- Step 600 ----- CPU = 1.9373 (sec) ----------------
TotEng = 363603.7502 KinEng = 358627.8489 Temp = 307.5711
PotEng = 4975.9013 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4975.8511
E_coul = 26.7424 E_long = -26.6921 Press = 1.4088
---------------- Step 700 ----- CPU = 2.2672 (sec) ----------------
TotEng = 362330.4709 KinEng = 356622.0528 Temp = 305.8508
PotEng = 5708.4180 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 5708.5018
E_coul = 26.6086 E_long = -26.6924 Press = 1.5230
---------------- Step 800 ----- CPU = 2.6012 (sec) ----------------
TotEng = 353798.6597 KinEng = 350980.1736 Temp = 301.0122
PotEng = 2818.4861 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2818.6100
E_coul = 26.5680 E_long = -26.6918 Press = 1.3123
---------------- Step 900 ----- CPU = 2.9315 (sec) ----------------
TotEng = 362596.7572 KinEng = 358421.1691 Temp = 307.3938
PotEng = 4175.5881 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4175.6529
E_coul = 26.6268 E_long = -26.6916 Press = 1.3437
---------------- Step 1000 ----- CPU = 3.2556 (sec) ----------------
TotEng = 362670.2643 KinEng = 359987.4669 Temp = 308.7371
PotEng = 2682.7973 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2682.7175
E_coul = 26.7715 E_long = -26.6917 Press = 1.2473
Loop time of 3.25567 on 8 procs (4 MPI x 2 OpenMP) for 1000 steps with 1401 atoms
Pair time (%) = 1.71184 (52.5802)
Bond time (%) = 9.39965e-05 (0.00288717)
Kspce time (%) = 0.927426 (28.4865)
Neigh time (%) = 0.191446 (5.88038)
Comm time (%) = 0.131127 (4.02765)
Outpt time (%) = 0.000367582 (0.0112905)
Other time (%) = 0.293371 (9.01107)
FFT time (% of Kspce) = 0.0602841 (6.50016)
FFT Gflps 3d (1d only) = 4.27368 12.1895
Nlocal: 350.25 ave 399 max 316 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 3142 ave 3276 max 2978 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 52191.8 ave 65965 max 43346 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 208767
Ave neighs/atom = 149.013
Ave special neighs/atom = 2
Neighbor list builds = 98
Dangerous builds = 81
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