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lammps/tests/rigid-shake/shake_bonds/log.metal-nvt
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log.metal-nvt
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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 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 = 3.41836 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 = 0.2000 (sec) ----------------
TotEng = 46.3401 KinEng = 40.8184 Temp = 290.0657
PotEng = 5.5217 E_bond = 0.0000 E_angle = 24.4948
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.3741
E_coul = 379.7417 E_long = -384.3407 Press = -168.9606
---------------- Step 200 ----- CPU = 0.3950 (sec) ----------------
TotEng = 85.3703 KinEng = 35.6399 Temp = 253.2661
PotEng = 49.7304 E_bond = 0.0000 E_angle = 68.1811
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.8938
E_coul = 379.7821 E_long = -384.3391 Press = -95.0029
---------------- Step 300 ----- CPU = 0.5968 (sec) ----------------
TotEng = 92.6921 KinEng = 37.4406 Temp = 266.0623
PotEng = 55.2515 E_bond = 0.0000 E_angle = 73.8254
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4714
E_coul = 380.2382 E_long = -384.3406 Press = -137.0609
---------------- Step 400 ----- CPU = 0.8040 (sec) ----------------
TotEng = 58.6582 KinEng = 44.8094 Temp = 318.4264
PotEng = 13.8489 E_bond = 0.0000 E_angle = 32.2241
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.1148
E_coul = 380.0901 E_long = -384.3506 Press = -177.0664
---------------- Step 500 ----- CPU = 1.0107 (sec) ----------------
TotEng = 31.0212 KinEng = 48.6633 Temp = 345.8137
PotEng = -17.6422 E_bond = 0.0000 E_angle = 0.9074
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.5444
E_coul = 380.3483 E_long = -384.3533 Press = -246.0368
---------------- Step 600 ----- CPU = 1.2189 (sec) ----------------
TotEng = 46.6161 KinEng = 43.8726 Temp = 311.7696
PotEng = 2.7435 E_bond = 0.0000 E_angle = 20.5965
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.8171
E_coul = 380.3112 E_long = -384.3470 Press = -173.6631
---------------- Step 700 ----- CPU = 1.4272 (sec) ----------------
TotEng = 85.3817 KinEng = 38.0084 Temp = 270.0969
PotEng = 47.3733 E_bond = 0.0000 E_angle = 65.4567
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.0633
E_coul = 380.3214 E_long = -384.3415 Press = -136.7178
---------------- Step 800 ----- CPU = 1.6368 (sec) ----------------
TotEng = 95.0214 KinEng = 36.8225 Temp = 261.6696
PotEng = 58.1990 E_bond = 0.0000 E_angle = 76.1044
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.8222
E_coul = 380.2625 E_long = -384.3457 Press = -100.6287
---------------- Step 900 ----- CPU = 1.8527 (sec) ----------------
TotEng = 62.9101 KinEng = 42.2002 Temp = 299.8853
PotEng = 20.7099 E_bond = 0.0000 E_angle = 37.9841
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.2394
E_coul = 380.3133 E_long = -384.3481 Press = -113.3773
SHAKE stats (type/ave/delta) on step 1000
1 1.16 1.52383e-07
---------------- Step 1000 ----- CPU = 2.0721 (sec) ----------------
TotEng = 32.1535 KinEng = 46.7171 Temp = 331.9834
PotEng = -14.5636 E_bond = 0.0000 E_angle = 3.0865
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.3543
E_coul = 380.0547 E_long = -384.3505 Press = -196.9078
Loop time of 2.07218 on 8 procs for 1000 steps with 1401 atoms
Pair time (%) = 0.924349 (44.6075)
Bond time (%) = 0.00475001 (0.229228)
Kspce time (%) = 0.821523 (39.6453)
Neigh time (%) = 0.017028 (0.821744)
Comm time (%) = 0.176917 (8.5377)
Outpt time (%) = 0.000514597 (0.0248336)
Other time (%) = 0.127102 (6.13372)
FFT time (% of Kspce) = 0.065273 (7.94537)
FFT Gflps 3d (1d only) = 3.94704 29.6055
Nlocal: 175.125 ave 253 max 138 min
Histogram: 2 0 4 0 0 1 0 0 0 1
Nghost: 2808.5 ave 2946 max 2666 min
Histogram: 1 1 1 0 0 2 0 1 1 1
Neighs: 33950 ave 53391 max 23937 min
Histogram: 1 1 3 1 1 0 0 0 0 1
Total # of neighbors = 271600
Ave neighs/atom = 193.862
Ave special neighs/atom = 2
Neighbor list builds = 15
Dangerous builds = 0
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