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lammps/tests/rigid-shake/rigid/log.lj-torque-on
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LAMMPS (17 Jul 2010-ICMS)
#Input file for CO2
boundary p p p
restart 1000 restart
#Simulation Units andSimulation Tye
#units metal
units lj
atom_style full
#Reads configuration from file
read_data initial.conf
1 = max bonds/atom
1 = max angles/atom
orthogonal box = (-25 -25 -25) to (25 25 25)
1 by 1 by 1 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 relative mass of atoms
# Mass of carbon in CO2
mass 1 12.0107
# Mass of oxygen in CO2
mass 2 15.9994
#Define potential type
pair_style lj/charmm/coul/long 16.0 18.0 18.0
kspace_style pppm 5.0e-5
#kspace_modify mesh 50 50 50 order 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
#Applies or "fixes" NVT MD
fix 1 all rigid molecule torque * on on on
467 rigid bodies with 1401 atoms
#fix 1 all rigid/nve molecule
#fix 1 all rigid/nvt molecule temp 300.0 300.0 0.001
dump 1 all dcd 50 co2.dcd
Preparing index map for sorted dump of 1401 atoms
dump_modify 1 unwrap yes
#Dumps output files and thermodynamic properties
thermo 500
#Timestep is 1 fs (0.001 ps)
timestep 0.001
#Number of time steps (reduced)
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 = 4913 1728 2601
Memory usage per processor = 4.29493 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 246.0672 KinEng = 246.0780 Temp = 295.6734
PotEng = -0.0108 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -0.0106
E_coul = 0.0188 E_long = -0.0191 Press = -1.7942
---------------- Step 500 ----- CPU = 4.4470 (sec) ----------------
TotEng = 246.0670 KinEng = 243.6590 Temp = 292.7670
PotEng = 2.4080 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 2.4080
E_coul = 0.0190 E_long = -0.0191 Press = 1.2188
---------------- Step 1000 ----- CPU = 9.0104 (sec) ----------------
TotEng = 246.0671 KinEng = 244.4835 Temp = 293.7577
PotEng = 1.5836 E_bond = 0.0000 E_angle = 0.0000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 1.5836
E_coul = 0.0191 E_long = -0.0191 Press = 1.1466
Loop time of 9.01039 on 1 procs for 1000 steps with 1401 atoms
Pair time (%) = 6.1071 (67.7784)
Bond time (%) = 8.15392e-05 (0.000904946)
Kspce time (%) = 1.81949 (20.1932)
Neigh time (%) = 0.74706 (8.29109)
Comm time (%) = 0.0507021 (0.562707)
Outpt time (%) = 0.0505278 (0.560773)
Other time (%) = 0.235432 (2.61289)
FFT time (% of Kspce) = 0.209618 (11.5207)
FFT Gflps 3d (1d only) = 1.22907 2.63947
Nlocal: 1401 ave 1401 max 1401 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5535 ave 5535 max 5535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 208802 ave 208802 max 208802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 208802
Ave neighs/atom = 149.038
Ave special neighs/atom = 2
Neighbor list builds = 95
Dangerous builds = 39
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