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lammps/tests/rigid-shake/rigid_nve/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/nve 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 = 0.3186 (sec) ----------------
TotEng = 11.4221 KinEng = 29.6895 Temp = 295.4815
PotEng = -18.2674 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.0846
E_coul = 380.1579 E_long = -384.3407 Press = 132.6908
---------------- Step 200 ----- CPU = 0.6357 (sec) ----------------
TotEng = 12.0026 KinEng = 30.1311 Temp = 299.8768
PotEng = -18.1285 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.2392
E_coul = 380.4506 E_long = -384.3399 Press = 117.3724
---------------- Step 300 ----- CPU = 0.9580 (sec) ----------------
TotEng = 12.6341 KinEng = 30.1515 Temp = 300.0804
PotEng = -17.5175 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.8475
E_coul = 380.6691 E_long = -384.3391 Press = 129.2298
---------------- Step 400 ----- CPU = 1.2809 (sec) ----------------
TotEng = 13.0879 KinEng = 30.4611 Temp = 303.1608
PotEng = -17.3731 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.9155
E_coul = 380.8844 E_long = -384.3420 Press = 110.2892
---------------- Step 500 ----- CPU = 1.6064 (sec) ----------------
TotEng = 13.0980 KinEng = 30.2015 Temp = 300.5776
PotEng = -17.1035 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.6427
E_coul = 380.8844 E_long = -384.3452 Press = 130.5822
---------------- Step 600 ----- CPU = 1.9351 (sec) ----------------
TotEng = 13.2564 KinEng = 29.8724 Temp = 297.3022
PotEng = -16.6160 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.3849
E_coul = 381.1112 E_long = -384.3424 Press = 160.0517
---------------- Step 700 ----- CPU = 2.2594 (sec) ----------------
TotEng = 13.4528 KinEng = 29.9082 Temp = 297.6584
PotEng = -16.4554 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.0983
E_coul = 380.9801 E_long = -384.3372 Press = 177.9838
---------------- Step 800 ----- CPU = 2.5879 (sec) ----------------
TotEng = 13.8957 KinEng = 30.5250 Temp = 303.7972
PotEng = -16.6293 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.1718
E_coul = 380.8802 E_long = -384.3377 Press = 142.7525
---------------- Step 900 ----- CPU = 2.9219 (sec) ----------------
TotEng = 13.7438 KinEng = 30.8126 Temp = 306.6595
PotEng = -17.0688 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.5784
E_coul = 380.8555 E_long = -384.3459 Press = 76.1827
---------------- Step 1000 ----- CPU = 3.2525 (sec) ----------------
TotEng = 13.6249 KinEng = 30.2276 Temp = 300.8378
PotEng = -16.6028 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -13.2077
E_coul = 380.9568 E_long = -384.3519 Press = 89.9926
Loop time of 3.25253 on 8 procs (4 MPI x 2 OpenMP) for 1000 steps with 1401 atoms
Pair time (%) = 1.94725 (59.8689)
Bond time (%) = 8.95858e-05 (0.00275434)
Kspce time (%) = 0.839996 (25.8259)
Neigh time (%) = 0.028712 (0.88276)
Comm time (%) = 0.132843 (4.0843)
Outpt time (%) = 0.000427902 (0.013156)
Other time (%) = 0.303209 (9.32224)
FFT time (% of Kspce) = 0.0636578 (7.57834)
FFT Gflps 3d (1d only) = 4.04719 12.2517
Nlocal: 350.25 ave 411 max 302 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Nghost: 3655.5 ave 3802 max 3495 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 67864.2 ave 86343 max 55271 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 271457
Ave neighs/atom = 193.759
Ave special neighs/atom = 2
Neighbor list builds = 13
Dangerous builds = 0
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