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lammps/examples/USER/misc/meam_spline/log.4May2017.meam-spline.TiO2.g++.1
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log.4May2017.meam-spline.TiO2.g++.1
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LAMMPS (13 Apr 2017)
using 1 OpenMP thread(s) per MPI task
#
variable T_depart equal 300
variable dt equal 0.0002
variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937
variable nx equal 6
variable ny equal 6
variable nz equal 11
variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================
units metal
atom_style atomic
dimension 3
boundary p p p
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box 2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
#lattice sc 1.0
#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}
# titanium atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 2 region box_vide
Created 792 atoms
# Oxygen atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 1 region box_vide
Created 1584 atoms
mass 1 16.00
group Oxy type 1
1584 atoms in group Oxy
mass 2 47.867
group Ti type 2
792 atoms in group Ti
velocity all create ${T_depart} 277387
velocity all create 300 277387
pair_style meam/spline
pair_coeff * * TiO.meam.spline O Ti
Reading potential file TiO.meam.spline with DATE: 2016-06-05
neighbor 0.5 bin
neigh_modify every 2 delay 0 check yes
timestep ${dt}
timestep 0.0002
thermo_style custom step temp press pe ke etotal lx ly lz vol
thermo 10
#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
fix 3 all nve
run 100
Neighbor list info ...
update every 2 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 10 10 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15
10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15
20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15
30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15
40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15
50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15
60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15
70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15
80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15
90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15
100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15
Loop time of 38.7948 on 1 procs for 100 steps with 2376 atoms
Performance: 0.045 ns/day, 538.817 hours/ns, 2.578 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 38.774 | 38.774 | 38.774 | 0.0 | 99.95
Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 0.03
Comm | 0.0039313 | 0.0039313 | 0.0039313 | 0.0 | 0.01
Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00
Modify | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 0.01
Other | | 0.001809 | | | 0.00
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4479 ave 4479 max 4479 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 106396 ave 106396 max 106396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 212792 ave 212792 max 212792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212792
Ave neighs/atom = 89.5589
Neighbor list builds = 1
Dangerous builds = 0
unfix 3
fix 1 all box/relax tri 0.0 vmax 0.001
minimize 1.0e-3 1.0e-5 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15
101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789
Loop time of 0.814693 on 1 procs for 1 steps with 2376 atoms
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-14511.4866189 -14511.4866189 -14517.4235162
Force two-norm initial, final = 5602.25 5486.97
Force max component initial, final = 5232.05 5109.43
Final line search alpha, max atom move = 1.9113e-07 0.000976563
Iterations, force evaluations = 1 1
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0003347 | | | 0.04
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4449 ave 4449 max 4449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 105639 ave 105639 max 105639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 211278 ave 211278 max 211278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 211278
Ave neighs/atom = 88.9217
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
reset_timestep 0
thermo 50
fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0
run 500
Per MPI rank memory allocation (min/avg/max) = 5.162 | 5.162 | 5.162 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789
50 1155.2849 30650.319 -14678.807 354.6642 -14324.143 27.608688 27.60914 32.375311 24678.15
100 790.03926 99869.991 -14678.858 242.5364 -14436.322 27.777994 27.77799 32.017001 24704.857
150 938.86463 -21488.442 -14803.782 288.22472 -14515.557 27.996584 27.995139 31.67008 24822.003
200 420.11331 -790.80799 -14671.687 128.97178 -14542.715 28.126911 28.125909 31.431033 24864.93
250 352.18149 -3244.2491 -14665.007 108.1172 -14556.889 28.222686 28.223673 31.238649 24883.078
300 622.91245 3657.7097 -14758.201 191.22967 -14566.972 28.301771 28.30503 31.07216 24891.363
350 888.25374 26274.358 -14852.568 272.68754 -14579.881 28.370312 28.375107 30.937051 24904.656
400 735.44163 63109.066 -14823.872 225.77532 -14598.097 28.446905 28.45227 30.838015 24959.642
450 804.81905 6221.0364 -14861.113 247.07369 -14614.039 28.543942 28.548719 30.775793 25078.977
500 628.19106 -33912.026 -14814.726 192.85016 -14621.876 28.611997 28.615169 30.74081 25168.642
Loop time of 176.167 on 1 procs for 500 steps with 2376 atoms
Performance: 0.049 ns/day, 489.353 hours/ns, 2.838 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 175.9 | 175.9 | 175.9 | 0.0 | 99.85
Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.10
Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.01
Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00
Modify | 0.067142 | 0.067142 | 0.067142 | 0.0 | 0.04
Other | | 0.00828 | | | 0.00
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4358 ave 4358 max 4358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 102634 ave 102634 max 102634 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 205268 ave 205268 max 205268 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 205268
Ave neighs/atom = 86.3923
Neighbor list builds = 16
Dangerous builds = 0
Total wall time: 0:03:37
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