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lammps/examples/USER/smtbq/log.smtbq.Al.g++.4
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LAMMPS (24 Dec 2015)
# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants
variable T_depart equal 300
variable dt equal 0.0002
#Constante
variable rac3 equal sqrt(3.0)
variable rac1_2 equal sqrt(0.5)
variable rac3_2 equal sqrt(1.5)
#Structure
variable a equal 4.05
variable nx equal 10
variable ny equal 7
variable nz equal 4
variable bx equal ${a}*${nx}*${rac1_2}
variable bx equal 4.05*${nx}*${rac1_2}
variable bx equal 4.05*10*${rac1_2}
variable bx equal 4.05*10*0.707106781186548
variable by equal ${a}*${ny}*${rac3_2}
variable by equal 4.05*${ny}*${rac3_2}
variable by equal 4.05*7*${rac3_2}
variable by equal 4.05*7*1.22474487139159
variable bz equal ${a}*${nz}*${rac3}
variable bz equal 4.05*${nz}*${rac3}
variable bz equal 4.05*4*${rac3}
variable bz equal 4.05*4*1.73205080756888
# =======================================================================
units metal
atom_style charge
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 28.6378246380552 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 28.6378246380552 0 34.7215171039516 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 28.6378246380552 0 34.7215171039516 0 28.0592230826159 0.0 0.0 0.0
create_box 1 box_vide
Created triclinic box = (0 0 0) to (28.6378 34.7215 28.0592) with tilt (0 0 0)
2 by 2 by 1 MPI processor grid
# Aluminium atoms z = [111]
lattice custom ${a} a1 ${rac1_2} 0.0 0.0 a2 0.0 ${rac3_2} 0.0 a3 0.0 0.0 ${rac3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.166666667 0.33333 basis 0.0 0.666666667 0.33333 basis 0.0 0.333333333 0.66667 basis 0.5 0.833333333 0.66667
lattice custom 4.05 a1 ${rac1_2} 0.0 0.0 a2 0.0 ${rac3_2} 0.0 a3 0.0 0.0 ${rac3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.166666667 0.33333 basis 0.0 0.666666667 0.33333 basis 0.0 0.333333333 0.66667 basis 0.5 0.833333333 0.66667
lattice custom 4.05 a1 0.707106781186548 0.0 0.0 a2 0.0 ${rac3_2} 0.0 a3 0.0 0.0 ${rac3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.166666667 0.33333 basis 0.0 0.666666667 0.33333 basis 0.0 0.333333333 0.66667 basis 0.5 0.833333333 0.66667
lattice custom 4.05 a1 0.707106781186548 0.0 0.0 a2 0.0 1.22474487139159 0.0 a3 0.0 0.0 ${rac3} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.166666667 0.33333 basis 0.0 0.666666667 0.33333 basis 0.0 0.333333333 0.66667 basis 0.5 0.833333333 0.66667
lattice custom 4.05 a1 0.707106781186548 0.0 0.0 a2 0.0 1.22474487139159 0.0 a3 0.0 0.0 1.73205080756888 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.166666667 0.33333 basis 0.0 0.666666667 0.33333 basis 0.0 0.333333333 0.66667 basis 0.5 0.833333333 0.66667
Lattice spacing in x,y,z = 2.86378 4.96022 7.01481
create_atoms 1 region box_vide
Created 1680 atoms
mass 1 26.98
velocity all create ${T_depart} 277387
velocity all create 300 277387
pair_style smtbq
pair_coeff * * ffield.smtbq.Al Al
Reading potential file ffield.smtbq.Al with DATE: 2015-10-22
neighbor 0.5 bin
neigh_modify every 20 delay 0 check yes
timestep ${dt}
timestep 0.0002
thermo_style custom step temp press pe ke etotal lx ly lz vol
thermo_modify flush yes
thermo 1
#dump 5 all custom 1 box_Al.lammpstrj id type q x y z
fix 3 all nve
run 10
Neighbor list info ...
1 neighbor list requests
update every 20 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11.6714
ghost atom cutoff = 11.6714
binsize = 5.8357 -> bins = 5 6 5
Memory usage per processor = 4.2858 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 300 729.26605 -5600.8541 65.108335 -5535.7458 28.637825 34.721517 28.059223 27900.653
1 299.98339 729.897 -5600.8505 65.104731 -5535.7458 28.637825 34.721517 28.059223 27900.653
2 299.93356 731.7909 -5600.8397 65.093915 -5535.7458 28.637825 34.721517 28.059223 27900.653
3 299.8505 734.94708 -5600.8217 65.07589 -5535.7458 28.637825 34.721517 28.059223 27900.653
4 299.73426 739.36449 -5600.7964 65.050662 -5535.7458 28.637825 34.721517 28.059223 27900.653
5 299.58486 745.04171 -5600.764 65.018238 -5535.7458 28.637825 34.721517 28.059223 27900.653
6 299.40234 751.97694 -5600.7244 64.978627 -5535.7458 28.637825 34.721517 28.059223 27900.653
7 299.18677 760.16798 -5600.6776 64.931841 -5535.7458 28.637825 34.721517 28.059223 27900.653
8 298.9382 769.6122 -5600.6237 64.877894 -5535.7458 28.637825 34.721517 28.059223 27900.653
9 298.65669 780.3065 -5600.5626 64.8168 -5535.7458 28.637825 34.721517 28.059223 27900.653
10 298.34234 792.24735 -5600.4943 64.748578 -5535.7458 28.637825 34.721517 28.059223 27900.653
Loop time of 1.49703 on 4 procs for 10 steps with 1680 atoms
Performance: 0.115 ns/day, 207.920 hours/ns, 6.680 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.4956 | 1.4957 | 1.4957 | 0.0 | 99.91
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00078988 | 0.00090927 | 0.0010064 | 0.3 | 0.06
Output | 0.00022459 | 0.00027347 | 0.00034189 | 0.3 | 0.02
Modify | 6.4373e-05 | 7.8619e-05 | 9.3222e-05 | 0.1 | 0.01
Other | | 8.106e-05 | | | 0.01
Nlocal: 420 ave 484 max 360 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 4305 ave 4365 max 4241 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 159600 ave 183920 max 136800 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 638400
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0
unfix 3
#thermo 15
fix 1 all box/relax tri 0.0 vmax 0.001
minimize 1.0e-8 1.0e-10 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11.6714
ghost atom cutoff = 11.6714
binsize = 5.8357 -> bins = 5 6 5
Memory usage per processor = 5.4127 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
10 298.34234 792.24735 -5600.4943 64.748578 -5535.7458 28.637825 34.721517 28.059223 27900.653
11 298.34234 2483.41 -5600.5251 64.748578 -5535.7765 28.617939 34.697415 28.039749 27842.588
12 298.34234 3212.2068 -5600.6294 64.748578 -5535.8809 28.605195 34.685635 28.035928 27816.95
13 298.34234 1756.312 -5600.6529 64.748578 -5535.9044 28.62806 34.701751 28.05036 27866.456
14 298.34234 845.30512 -5600.6668 64.748578 -5535.9182 28.652683 34.704776 28.055059 27897.528
15 298.34234 1950.7901 -5600.7433 64.748578 -5535.9948 28.66644 34.670055 28.031028 27859.115
16 298.34234 2860.9521 -5600.7579 64.748578 -5536.0093 28.637802 34.669634 28.028024 27827.963
17 298.34234 2406.0293 -5600.7642 64.748578 -5536.0156 28.624953 34.689277 28.040313 27843.439
18 298.34234 2531.6658 -5600.7645 64.748578 -5536.0159 28.619984 34.690929 28.039526 27839.151
19 298.34234 2410.8263 -5600.7651 64.748578 -5536.0166 28.615355 34.70117 28.039934 27843.27
20 298.34234 2538.4705 -5600.7654 64.748578 -5536.0169 28.613142 34.700755 28.038049 27838.913
21 298.34234 2455.2909 -5600.7657 64.748578 -5536.0171 28.615273 34.700334 28.039158 27841.749
22 298.34234 2578.5637 -5600.766 64.748578 -5536.0174 28.614997 34.695849 28.038814 27837.541
23 298.34234 2413.5858 -5600.7667 64.748578 -5536.0181 28.617591 34.695982 28.041829 27843.164
24 298.34234 2575.34 -5600.7677 64.748578 -5536.0191 28.614711 34.696953 28.038299 27837.636
25 298.34234 2313.5501 -5600.7689 64.748578 -5536.0203 28.618801 34.702208 28.039031 27846.559
26 298.34234 2589.6554 -5600.7724 64.748578 -5536.0239 28.622807 34.692685 28.033282 27837.106
27 298.34234 2258.4841 -5600.7755 64.748578 -5536.0269 28.633037 34.683012 28.042438 27848.382
28 298.34234 2668.7002 -5600.7789 64.748578 -5536.0303 28.632179 34.665065 28.043666 27834.358
29 298.34234 2339.309 -5600.8141 64.748578 -5536.0655 28.626885 34.675842 28.051214 27845.356
30 298.34234 2846.4227 -5600.8223 64.748578 -5536.0737 28.612492 34.69364 28.033449 27828.006
31 298.34234 2534.6985 -5600.8246 64.748578 -5536.076 28.611965 34.709562 28.031793 27838.619
32 298.34234 2278.6053 -5600.8262 64.748578 -5536.0776 28.617042 34.703828 28.040241 27847.349
33 298.34234 2477.381 -5600.8269 64.748578 -5536.0783 28.616395 34.695005 28.041167 27840.56
34 298.34234 2561.8128 -5600.8271 64.748578 -5536.0785 28.615917 34.69647 28.037549 27837.678
35 298.34234 2470.4145 -5600.8273 64.748578 -5536.0787 28.617208 34.699332 28.037111 27840.795
36 298.34234 2415.0452 -5600.8276 64.748578 -5536.079 28.617651 34.69562 28.041578 27842.683
37 298.34234 2514.0703 -5600.8277 64.748578 -5536.0791 28.616929 34.693138 28.040886 27839.303
38 298.34234 2515.7338 -5600.828 64.748578 -5536.0794 28.619947 34.694884 28.03646 27839.244
39 298.34234 2402.2948 -5600.8281 64.748578 -5536.0796 28.620623 34.69709 28.037911 27843.113
40 298.34234 2457.1081 -5600.8289 64.748578 -5536.0804 28.612617 34.697892 28.043218 27841.237
41 298.34234 2729.4589 -5600.8299 64.748578 -5536.0814 28.610746 34.694899 28.038106 27831.941
42 298.34234 2487.8313 -5600.8331 64.748578 -5536.0845 28.620239 34.701333 28.031882 27840.157
43 298.34234 1959.1329 -5600.8393 64.748578 -5536.0908 28.609631 34.719775 28.045509 27858.164
44 298.34234 2535.5621 -5600.8461 64.748578 -5536.0975 28.587496 34.720535 28.046731 27838.433
45 298.34234 2978.3628 -5600.858 64.748578 -5536.1095 28.609197 34.699148 28.027451 27823.264
46 298.34234 2351.5532 -5600.8632 64.748578 -5536.1146 28.624986 34.701661 28.031447 27844.605
47 298.34234 2294.1629 -5600.8704 64.748578 -5536.1218 28.614261 34.700247 28.045027 27846.522
48 298.34234 2528.0548 -5600.871 64.748578 -5536.1225 28.612265 34.696612 28.041878 27838.536
49 298.34234 2516.2649 -5600.8715 64.748578 -5536.1229 28.618047 34.695729 28.037328 27838.936
50 298.34234 2461.5711 -5600.8715 64.748578 -5536.1229 28.61865 34.696255 28.038191 27840.802
Loop time of 10.0107 on 4 procs for 40 steps with 1680 atoms
98.5% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-5600.49433365 -5600.87146764 -5600.87150075
Force two-norm initial, final = 50.9055 1.01476
Force max component initial, final = 29.378 0.811083
Final line search alpha, max atom move = 0.00128157 0.00103946
Iterations, force evaluations = 40 75
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.9932 | 9.9933 | 9.9933 | 0.0 | 99.83
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0059471 | 0.0059789 | 0.0059991 | 0.0 | 0.06
Output | 0.00088 | 0.0010666 | 0.0015972 | 0.9 | 0.01
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01039 | | | 0.10
Nlocal: 420 ave 426 max 416 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 4305 ave 4309 max 4299 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 159600 ave 161880 max 158080 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 638400
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
thermo 1
fix 3 all nve
run 10
Neighbor list info ...
1 neighbor list requests
update every 20 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11.6714
ghost atom cutoff = 11.6714
binsize = 5.8357 -> bins = 5 6 5
Memory usage per processor = 4.2877 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
50 298.34234 2461.5711 -5600.8715 64.748578 -5536.1229 28.61865 34.696255 28.038191 27840.802
51 298.30489 2462.7206 -5600.8634 64.740449 -5536.1229 28.61865 34.696255 28.038191 27840.802
52 298.23415 2465.1307 -5600.848 64.725096 -5536.1229 28.61865 34.696255 28.038191 27840.802
53 298.13012 2468.8007 -5600.8254 64.702519 -5536.1229 28.61865 34.696255 28.038191 27840.802
54 297.99284 2473.7295 -5600.7956 64.672726 -5536.1229 28.61865 34.696255 28.038191 27840.802
55 297.82234 2479.9155 -5600.7586 64.635722 -5536.1229 28.61865 34.696255 28.038191 27840.802
56 297.61866 2487.3567 -5600.7144 64.591518 -5536.1229 28.61865 34.696255 28.038191 27840.802
57 297.38185 2496.0508 -5600.663 64.540124 -5536.1229 28.61865 34.696255 28.038191 27840.802
58 297.11198 2505.9952 -5600.6045 64.481554 -5536.1229 28.61865 34.696255 28.038191 27840.802
59 296.80911 2517.1867 -5600.5387 64.415823 -5536.1229 28.61865 34.696255 28.038191 27840.802
60 296.47332 2529.6221 -5600.4659 64.342947 -5536.1229 28.61865 34.696255 28.038191 27840.802
Loop time of 1.2969 on 4 procs for 10 steps with 1680 atoms
Performance: 0.133 ns/day, 180.125 hours/ns, 7.711 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2955 | 1.2955 | 1.2955 | 0.0 | 99.89
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00080395 | 0.00095397 | 0.0010161 | 0.3 | 0.07
Output | 0.00023341 | 0.00028217 | 0.00041556 | 0.5 | 0.02
Modify | 7.2241e-05 | 7.993e-05 | 8.8692e-05 | 0.1 | 0.01
Other | | 8.166e-05 | | | 0.01
Nlocal: 420 ave 424 max 416 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 4305 ave 4309 max 4301 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 159600 ave 161120 max 158080 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Total # of neighbors = 638400
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:13
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