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lammps/tests/rigid-shake/shake_bonds/log.lj-nvt
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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)
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
bond_style harmonic
bond_coeff 1 0.0 1.16
angle_style cosine
angle_coeff 1 100000.0
velocity all create 300.0 234324324 dist gaussian mom yes rot yes
thermo_style multi
thermo 100
thermo_modify norm no
fix 1 all nvt temp 300.0 300.0 0.1
fix 2 all shake 0.0001 20 1000 b 1
0 = # of size 2 clusters
467 = # of size 3 clusters
0 = # of size 4 clusters
0 = # of frozen angles
#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
SHAKE stats (type/ave/delta) on step 0
1 1.16 0.000245752
Memory usage per processor = 3.38109 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 629985.0296 KinEng = 630000.0000 Temp = 385.7930
PotEng = -14.9704 E_bond = 0.0000 E_angle = 0.1663
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.8333
E_coul = 26.3875 E_long = -26.6908 Press = -4.0507
---------------- Step 100 ----- CPU = 0.2590 (sec) ----------------
TotEng = 527024.9709 KinEng = 501687.9528 Temp = 307.2186
PotEng = 25337.0181 E_bond = 0.0000 E_angle = 25283.9446
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 53.3220
E_coul = 26.4424 E_long = -26.6909 Press = -0.2806
---------------- Step 200 ----- CPU = 0.5334 (sec) ----------------
TotEng = 564045.5892 KinEng = 475157.1792 Temp = 290.9719
PotEng = 88888.4100 E_bond = 0.0000 E_angle = 87568.0976
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 1320.4777
E_coul = 26.5255 E_long = -26.6907 Press = 1.5308
---------------- Step 300 ----- CPU = 0.8004 (sec) ----------------
TotEng = 590207.1034 KinEng = 439814.9765 Temp = 269.3294
PotEng = 150392.1269 E_bond = 0.0000 E_angle = 146685.4338
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3706.8113
E_coul = 26.5724 E_long = -26.6906 Press = 3.2747
---------------- Step 400 ----- CPU = 1.0822 (sec) ----------------
TotEng = 589120.4324 KinEng = 423829.8622 Temp = 259.5406
PotEng = 165290.5703 E_bond = 0.0000 E_angle = 160110.6692
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 5180.0063
E_coul = 26.5856 E_long = -26.6909 Press = 3.6894
---------------- Step 500 ----- CPU = 1.3965 (sec) ----------------
TotEng = 567904.1282 KinEng = 443677.2336 Temp = 271.6946
PotEng = 124226.8945 E_bond = 0.0000 E_angle = 120788.2963
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 3438.5924
E_coul = 26.6972 E_long = -26.6913 Press = 2.5390
---------------- Step 600 ----- CPU = 1.6817 (sec) ----------------
TotEng = 560846.0310 KinEng = 494427.7869 Temp = 302.7727
PotEng = 66418.2441 E_bond = 0.0000 E_angle = 61777.1502
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4641.0266
E_coul = 26.7587 E_long = -26.6914 Press = 0.9117
---------------- Step 700 ----- CPU = 1.9684 (sec) ----------------
TotEng = 579022.6994 KinEng = 554739.9783 Temp = 339.7060
PotEng = 24282.7211 E_bond = 0.0000 E_angle = 19891.8577
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4390.8698
E_coul = 26.6846 E_long = -26.6910 Press = -0.2745
---------------- Step 800 ----- CPU = 2.2240 (sec) ----------------
TotEng = 591310.2166 KinEng = 567881.4023 Temp = 347.7535
PotEng = 23428.8143 E_bond = 0.0000 E_angle = 19226.7809
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 4202.0100
E_coul = 26.7146 E_long = -26.6912 Press = -0.2692
---------------- Step 900 ----- CPU = 2.4871 (sec) ----------------
TotEng = 573404.5616 KinEng = 514895.9032 Temp = 315.3067
PotEng = 58508.6584 E_bond = 0.0000 E_angle = 56015.5741
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2493.0529
E_coul = 26.7229 E_long = -26.6915 Press = 0.6478
SHAKE stats (type/ave/delta) on step 1000
1 1.16 9.10821e-09
---------------- Step 1000 ----- CPU = 2.7688 (sec) ----------------
TotEng = 553270.4663 KinEng = 448951.0852 Temp = 274.9241
PotEng = 104319.3811 E_bond = 0.0000 E_angle = 102128.3604
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2190.8764
E_coul = 26.8355 E_long = -26.6912 Press = 1.9366
Loop time of 2.76882 on 8 procs for 1000 steps with 1401 atoms
Pair time (%) = 0.971688 (35.0939)
Bond time (%) = 0.00520897 (0.188129)
Kspce time (%) = 1.31692 (47.5626)
Neigh time (%) = 0.121733 (4.39656)
Comm time (%) = 0.229751 (8.29779)
Outpt time (%) = 0.000576735 (0.0208296)
Other time (%) = 0.12294 (4.44016)
FFT time (% of Kspce) = 0.0808179 (6.13687)
FFT Gflps 3d (1d only) = 3.18785 18.3464
Nlocal: 175.125 ave 228 max 152 min
Histogram: 2 3 0 1 0 1 0 0 0 1
Nghost: 2422.62 ave 2576 max 2290 min
Histogram: 2 0 0 2 1 0 0 1 1 1
Neighs: 26091.4 ave 38429 max 19919 min
Histogram: 1 2 2 1 1 0 0 0 0 1
Total # of neighbors = 208731
Ave neighs/atom = 148.987
Ave special neighs/atom = 2
Neighbor list builds = 99
Dangerous builds = 93
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