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lammps/tests/rigid-shake/rigid/log.metal-on
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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)
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 * on on on
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 = 3.30748 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 10.5082 KinEng = 29.7087 Temp = 295.6734
PotEng = -19.2006 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.8333
E_coul = 379.9710 E_long = -384.3382 Press = -382.5257
---------------- Step 100 ----- CPU = 0.3166 (sec) ----------------
TotEng = 10.5116 KinEng = 29.5951 Temp = 294.5423
PotEng = -19.0835 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4660
E_coul = 379.7236 E_long = -384.3410 Press = 84.9748
---------------- Step 200 ----- CPU = 0.6338 (sec) ----------------
TotEng = 10.5084 KinEng = 29.5231 Temp = 293.8261
PotEng = -19.0147 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.3099
E_coul = 379.6353 E_long = -384.3401 Press = 82.7082
---------------- Step 300 ----- CPU = 0.9583 (sec) ----------------
TotEng = 10.4999 KinEng = 29.5956 Temp = 294.5479
PotEng = -19.0958 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.6605
E_coul = 379.9060 E_long = -384.3413 Press = 51.6197
---------------- Step 400 ----- CPU = 1.2853 (sec) ----------------
TotEng = 10.5026 KinEng = 29.7739 Temp = 296.3220
PotEng = -19.2713 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4420
E_coul = 379.5215 E_long = -384.3508 Press = 50.1869
---------------- Step 500 ----- CPU = 1.6174 (sec) ----------------
TotEng = 10.5052 KinEng = 29.7130 Temp = 295.7157
PotEng = -19.2078 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.5329
E_coul = 379.6796 E_long = -384.3545 Press = 51.5496
---------------- Step 600 ----- CPU = 1.9455 (sec) ----------------
TotEng = 10.5156 KinEng = 29.4677 Temp = 293.2741
PotEng = -18.9521 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4276
E_coul = 379.8251 E_long = -384.3496 Press = 64.7326
---------------- Step 700 ----- CPU = 2.2736 (sec) ----------------
TotEng = 10.5271 KinEng = 29.8956 Temp = 297.5331
PotEng = -19.3685 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.9811
E_coul = 379.9554 E_long = -384.3429 Press = 38.4980
---------------- Step 800 ----- CPU = 2.6085 (sec) ----------------
TotEng = 10.5033 KinEng = 29.3641 Temp = 292.2430
PotEng = -18.8608 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.3462
E_coul = 379.8274 E_long = -384.3419 Press = 92.2112
---------------- Step 900 ----- CPU = 2.9464 (sec) ----------------
TotEng = 10.5072 KinEng = 29.6786 Temp = 295.3733
PotEng = -19.1714 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.7499
E_coul = 379.9240 E_long = -384.3454 Press = 67.0861
---------------- Step 1000 ----- CPU = 3.2786 (sec) ----------------
TotEng = 10.5260 KinEng = 29.3873 Temp = 292.4743
PotEng = -18.8613 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.2395
E_coul = 379.7223 E_long = -384.3442 Press = 97.4316
Loop time of 3.27859 on 8 procs (4 MPI x 2 OpenMP) for 1000 steps with 1401 atoms
Pair time (%) = 1.93292 (58.9558)
Bond time (%) = 8.86917e-05 (0.00270518)
Kspce time (%) = 0.982289 (29.9607)
Neigh time (%) = 0.0281947 (0.859964)
Comm time (%) = 0.127226 (3.88053)
Outpt time (%) = 0.000453889 (0.0138441)
Other time (%) = 0.207417 (6.32642)
FFT time (% of Kspce) = 0.0630856 (6.4223)
FFT Gflps 3d (1d only) = 4.0839 12.224
Nlocal: 350.25 ave 414 max 303 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 3665.5 ave 3828 max 3486 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 67844 ave 86729 max 55345 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 271376
Ave neighs/atom = 193.702
Ave special neighs/atom = 2
Neighbor list builds = 13
Dangerous builds = 0
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