LAMMPS (20 Aug 2010)
# HfO2 polymorphs: Monoclinic HfO2 NVT @ 300K

units		metal
atom_style	charge
dimension       3
boundary        p p p

read_data  	data.m-HfO2
  triclinic box = (0 0 0) to (30.7704 25.957 26.4845) with tilt (0 -4.46691 0)
  2 by 1 by 2 processor grid
  1800 atoms
#read_data  	data.t-HfO2
#read_data  	data.c-HfO2
mass		1 178.0
mass		2 16.0

pair_style	comb
pair_coeff	* * ffield.comb Hf O

neighbor	0.5 bin
neigh_modify	every 10 delay 10 check yes 

timestep        0.00020

fix		1 all nvt temp 300.0 300.0 0.1
fix  		2 all qeq/comb 1 0.003

dump		1 all cfg 100 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
dump_modify	1 append yes element Hf O

thermo_style	custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify	norm yes
velocity	all create 300.1 2398378
thermo	  	1
run  		10
Memory usage per processor = 3.40015 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 
       0        300.1   -10.137558   -10.176327      2.41206   -12.588387    -416223.6    21153.363      30.7704       25.957      26.4845     -4.46691 
       1    300.08824    -10.14208   -10.180848    2.5381551   -12.719003   -404888.72    21153.363      30.7704       25.957      26.4845     -4.46691 
       2     300.2422   -10.142108   -10.180896    2.5385179   -12.719413   -404575.01    21153.363      30.7704       25.957      26.4845     -4.46691 
       3    300.56846    -10.14215    -10.18098    2.5390086   -12.719988   -404021.29    21153.363      30.7704       25.957      26.4845     -4.46691 
       4    301.06641   -10.142179   -10.181073     2.539236   -12.720309   -403262.75    21153.363      30.7704       25.957      26.4845     -4.46691 
       5    301.73344   -10.142206   -10.181186    2.5392647   -12.720451   -402298.69    21153.363      30.7704       25.957      26.4845     -4.46691 
       6    302.56634   -10.142224   -10.181312     2.539154   -12.720466   -401123.13    21153.363      30.7704       25.957      26.4845     -4.46691 
       7     303.5611   -10.142241   -10.181457    2.5389412   -12.720398    -399730.1    21153.363      30.7704       25.957      26.4845     -4.46691 
       8    304.71301   -10.142258   -10.181623    2.5386467    -12.72027   -398117.54    21153.363      30.7704       25.957      26.4845     -4.46691 
       9    306.01661   -10.142271   -10.181804    2.5382886   -12.720093   -396282.69    21153.363      30.7704       25.957      26.4845     -4.46691 
      10    307.46565   -10.142283   -10.182004    2.5378762   -12.719881   -394219.71    21153.363      30.7704       25.957      26.4845     -4.46691 
Loop time of 3.81594 on 4 procs for 10 steps with 1800 atoms

Pair  time (%) = 1.58554 (41.5506)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.0347861 (0.9116)
Outpt time (%) = 0.00457448 (0.119878)
Other time (%) = 2.19103 (57.418)

Nlocal:    450 ave 450 max 450 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    6470 ave 6470 max 6470 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 311250 ave 311250 max 311250 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245000
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0