Homec4science
Diffusion lammps (master) Browse

lammps/tests/rigid-shake/rigid_nvt/log.metal-on
dbecbc3eec1fmaster

Last Change
Raw File

log.metal-on
View Options

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/nvt molecule temp 300.0 300.0 1.0 torque * off off off
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 = 0.3121 (sec) ----------------
TotEng = -14.0212 KinEng = 5.1491 Temp = 51.2464
PotEng = -19.1703 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -15.0722
E_coul = 380.2420 E_long = -384.3401 Press = 0.8751
---------------- Step 200 ----- CPU = 0.6242 (sec) ----------------
TotEng = -17.4637 KinEng = 2.7224 Temp = 27.0946
PotEng = -20.1861 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -16.1192
E_coul = 380.2738 E_long = -384.3407 Press = -146.8270
---------------- Step 300 ----- CPU = 0.9322 (sec) ----------------
TotEng = -19.0981 KinEng = 1.8865 Temp = 18.7755
PotEng = -20.9846 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -16.5756
E_coul = 379.9314 E_long = -384.3404 Press = -207.5869
---------------- Step 400 ----- CPU = 1.2431 (sec) ----------------
TotEng = -20.2291 KinEng = 1.6218 Temp = 16.1405
PotEng = -21.8509 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -16.8738
E_coul = 379.3622 E_long = -384.3393 Press = -217.8761
---------------- Step 500 ----- CPU = 1.5583 (sec) ----------------
TotEng = -21.2855 KinEng = 1.4989 Temp = 14.9176
PotEng = -22.7844 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -17.1563
E_coul = 378.7096 E_long = -384.3377 Press = -207.3240
---------------- Step 600 ----- CPU = 1.8712 (sec) ----------------
TotEng = -22.2520 KinEng = 1.3874 Temp = 13.8084
PotEng = -23.6394 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -17.3736
E_coul = 378.0700 E_long = -384.3358 Press = -181.5490
---------------- Step 700 ----- CPU = 2.1842 (sec) ----------------
TotEng = -23.1608 KinEng = 1.3427 Temp = 13.3631
PotEng = -24.5035 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -17.7212
E_coul = 377.5516 E_long = -384.3339 Press = -171.7020
---------------- Step 800 ----- CPU = 2.5009 (sec) ----------------
TotEng = -24.0587 KinEng = 1.2946 Temp = 12.8846
PotEng = -25.3533 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -18.1268
E_coul = 377.1056 E_long = -384.3322 Press = -157.4381
---------------- Step 900 ----- CPU = 2.8160 (sec) ----------------
TotEng = -24.8904 KinEng = 1.2070 Temp = 12.0130
PotEng = -26.0975 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -18.3804
E_coul = 376.6135 E_long = -384.3306 Press = -159.2852
---------------- Step 1000 ----- CPU = 3.1304 (sec) ----------------
TotEng = -25.6597 KinEng = 1.1491 Temp = 11.4364
PotEng = -26.8088 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -18.6200
E_coul = 376.1402 E_long = -384.3290 Press = -162.8188
Loop time of 3.13041 on 8 procs (4 MPI x 2 OpenMP) for 1000 steps with 1401 atoms
Pair time (%) = 1.8607 (59.4396)
Bond time (%) = 9.56059e-05 (0.0030541)
Kspce time (%) = 0.84844 (27.1031)
Neigh time (%) = 0.00629264 (0.201016)
Comm time (%) = 0.115005 (3.67379)
Outpt time (%) = 0.000346482 (0.0110682)
Other time (%) = 0.299529 (9.56836)
FFT time (% of Kspce) = 0.058949 (6.94793)
FFT Gflps 3d (1d only) = 4.37048 11.0265
Nlocal: 350.25 ave 412 max 299 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost: 3625.75 ave 3822 max 3401 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 67751.5 ave 85479 max 53739 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 271006
Ave neighs/atom = 193.438
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0
c4science · Help