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lammps/tests/rigid-shake/shake_bonds/log.metal-nve
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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)
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 1000.0
velocity all create 300.0 234324324 dist gaussian mom yes rot yes
thermo_style multi
thermo 100
thermo_modify norm no
fix 1 all nve
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 = 3.41836 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 35.0904 KinEng = 54.2893 Temp = 385.7930
PotEng = -19.1989 E_bond = 0.0000 E_angle = 0.0017
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.8333
E_coul = 379.9710 E_long = -384.3382 Press = -694.9247
---------------- Step 100 ----- CPU = 0.1934 (sec) ----------------
TotEng = 42.5961 KinEng = 38.1201 Temp = 270.8911
PotEng = 4.4760 E_bond = 0.0000 E_angle = 23.5589
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4680
E_coul = 379.7258 E_long = -384.3407 Press = -178.4671
---------------- Step 200 ----- CPU = 0.3851 (sec) ----------------
TotEng = 75.0052 KinEng = 30.9867 Temp = 220.1990
PotEng = 44.0185 E_bond = 0.0000 E_angle = 63.0269
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.3057
E_coul = 379.6368 E_long = -384.3394 Press = -135.5357
---------------- Step 300 ----- CPU = 0.5834 (sec) ----------------
TotEng = 77.4271 KinEng = 30.5299 Temp = 216.9532
PotEng = 46.8972 E_bond = 0.0000 E_angle = 65.9864
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.6580
E_coul = 379.9092 E_long = -384.3405 Press = -163.6462
---------------- Step 400 ----- CPU = 0.7863 (sec) ----------------
TotEng = 46.7377 KinEng = 37.3939 Temp = 265.7307
PotEng = 9.3438 E_bond = 0.0000 E_angle = 28.6080
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4412
E_coul = 379.5268 E_long = -384.3499 Press = -207.4899
---------------- Step 500 ----- CPU = 0.9940 (sec) ----------------
TotEng = 23.8806 KinEng = 42.3139 Temp = 300.6929
PotEng = -18.4333 E_bond = 0.0000 E_angle = 0.7757
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.5338
E_coul = 379.6793 E_long = -384.3545 Press = -237.7282
---------------- Step 600 ----- CPU = 1.1984 (sec) ----------------
TotEng = 39.0623 KinEng = 38.7620 Temp = 275.4523
PotEng = 0.3003 E_bond = 0.0000 E_angle = 19.2507
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4266
E_coul = 379.8267 E_long = -384.3504 Press = -203.5746
---------------- Step 700 ----- CPU = 1.4027 (sec) ----------------
TotEng = 71.8755 KinEng = 32.0455 Temp = 227.7235
PotEng = 39.8300 E_bond = 0.0000 E_angle = 59.1825
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.9806
E_coul = 379.9718 E_long = -384.3438 Press = -184.4880
---------------- Step 800 ----- CPU = 1.6149 (sec) ----------------
TotEng = 78.7212 KinEng = 30.0179 Temp = 213.3144
PotEng = 48.7034 E_bond = 0.0000 E_angle = 67.5419
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.3430
E_coul = 379.8468 E_long = -384.3424 Press = -120.8773
---------------- Step 900 ----- CPU = 1.8265 (sec) ----------------
TotEng = 50.8743 KinEng = 36.4012 Temp = 258.6760
PotEng = 14.4731 E_bond = 0.0000 E_angle = 33.6329
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.7502
E_coul = 379.9360 E_long = -384.3456 Press = -184.9539
SHAKE stats (type/ave/delta) on step 1000
1 1.16 6.19891e-11
---------------- Step 1000 ----- CPU = 2.0407 (sec) ----------------
TotEng = 25.4350 KinEng = 41.6527 Temp = 295.9942
PotEng = -16.2177 E_bond = 0.0000 E_angle = 2.6408
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.2387
E_coul = 379.7244 E_long = -384.3442 Press = -189.5110
Loop time of 2.04071 on 8 procs for 1000 steps with 1401 atoms
Pair time (%) = 0.924563 (45.306)
Bond time (%) = 0.00475609 (0.233061)
Kspce time (%) = 0.822727 (40.3157)
Neigh time (%) = 0.0147612 (0.723337)
Comm time (%) = 0.161837 (7.93045)
Outpt time (%) = 0.000599414 (0.0293728)
Other time (%) = 0.111465 (5.46208)
FFT time (% of Kspce) = 0.081569 (9.91446)
FFT Gflps 3d (1d only) = 3.15849 33.7688
Nlocal: 175.125 ave 249 max 128 min
Histogram: 1 1 0 4 0 1 0 0 0 1
Nghost: 2794.25 ave 2951 max 2660 min
Histogram: 2 0 1 0 2 0 1 1 0 1
Neighs: 33922.1 ave 52360 max 22239 min
Histogram: 1 0 1 3 2 0 0 0 0 1
Total # of neighbors = 271377
Ave neighs/atom = 193.702
Ave special neighs/atom = 2
Neighbor list builds = 13
Dangerous builds = 0
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