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lammps/examples/USER/smtbq/log.smtbq.Al2O3
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LAMMPS (23 Oct 2015)
# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants
variable T_depart equal 300
variable dt equal 0.0002
# =======================================================================
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.Alpha
triclinic box = (0 0 0) to (23.769 24.7015 25.9564) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
reading atoms ...
1800 atoms
# ^ Orthorombic box of corundum strcture
mass 1 16.00
group Oxy type 1
1080 atoms in group Oxy
compute chargeOxy Oxy property/atom q
compute q_Oxy Oxy reduce ave c_chargeOxy
mass 2 26.98
group Al type 2
720 atoms in group Al
compute chargeAl Al property/atom q
compute q_Al Al reduce ave c_chargeAl
velocity all create ${T_depart} 277387
velocity all create 300 277387
pair_style smtbq
pair_coeff * * ffield.smtbq.Al2O3 O Al
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 c_q_Al c_q_Oxy lx ly lz vol
thermo_modify flush yes
thermo 1
#dump 5 all custom 500 boxAlpha_alumina.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 5 5
Memory usage per processor = 4.12573 Mbytes
Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume
0 300 91921.482 -11494.543 69.7617 -11424.781 2.6095997 -1.7397331 23.769 24.7015 25.9564 15239.78
1 299.96467 91922.303 -11494.535 69.753485 -11424.781 2.6095996 -1.739733 23.769 24.7015 25.9564 15239.78
2 299.75126 91933.246 -11494.485 69.703859 -11424.781 2.6095978 -1.7397318 23.769 24.7015 25.9564 15239.78
3 299.36045 91954.835 -11494.394 69.61298 -11424.781 2.6095941 -1.7397294 23.769 24.7015 25.9564 15239.78
4 298.79335 91986.343 -11494.262 69.481107 -11424.781 2.6095886 -1.7397257 23.769 24.7015 25.9564 15239.78
5 298.05151 92027.62 -11494.09 69.3086 -11424.781 2.6095812 -1.7397208 23.769 24.7015 25.9564 15239.78
6 297.13689 92078.615 -11493.877 69.095915 -11424.781 2.6095721 -1.7397147 23.769 24.7015 25.9564 15239.78
7 296.05187 92139.141 -11493.625 68.843606 -11424.781 2.6095613 -1.7397075 23.769 24.7015 25.9564 15239.78
8 294.79923 92209.15 -11493.334 68.552319 -11424.781 2.6095488 -1.7396992 23.769 24.7015 25.9564 15239.78
9 293.38215 92288.12 -11493.004 68.222793 -11424.781 2.6095347 -1.7396898 23.769 24.7015 25.9564 15239.78
10 291.80421 92376.81 -11492.637 67.855859 -11424.781 2.6095191 -1.7396794 23.769 24.7015 25.9564 15239.78
Loop time of 169.694 on 1 procs for 10 steps with 1800 atoms
Performance: 0.001 ns/day, 23568.600 hours/ns, 0.059 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 169.69 | 169.69 | 169.69 | 0.0 |100.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.00
Output | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.00
Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00
Other | | 0.0001752 | | | 0.00
Nlocal: 1800 ave 1800 max 1800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11490 ave 11490 max 11490 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.4472e+06 ave 1.4472e+06 max 1.4472e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1447200
Ave neighs/atom = 804
Neighbor list builds = 0
Dangerous builds = 0
unfix 3
thermo 1
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)
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 5 5
Memory usage per processor = 5.50073 Mbytes
Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume
10 291.80421 92376.81 -11492.637 67.855859 -11424.781 2.6095191 -1.7396794 23.769 24.7015 25.9564 15239.78
11 291.80421 84416.246 -11494.722 67.855859 -11426.866 2.6087748 -1.7391832 23.787835 24.721015 25.982356 15279.17
Loop time of 25.4145 on 1 procs for 1 steps with 1800 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-11492.6369832 -11492.6369832 -11494.7221261
Force two-norm initial, final = 1453.27 1325.26
Force max component initial, final = 968.201 892.249
Final line search alpha, max atom move = 1.03284e-06 0.000921553
Iterations, force evaluations = 1 1
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 25.414 | 25.414 | 25.414 | -nan |100.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0005064 | | | 0.00
Nlocal: 1800 ave 1800 max 1800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11408 ave 11408 max 11408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.44456e+06 ave 1.44456e+06 max 1.44456e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1444562
Ave neighs/atom = 802.534
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 5 5
Memory usage per processor = 4.37573 Mbytes
Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume
11 291.80421 84416.246 -11494.722 67.855859 -11426.866 2.6087748 -1.7391832 23.787835 24.721015 25.982356 15279.17
12 290.08293 84514.767 -11494.322 67.455594 -11426.866 2.6087578 -1.7391718 23.787835 24.721015 25.982356 15279.17
13 288.21041 84622.406 -11493.886 67.020161 -11426.866 2.6087394 -1.7391596 23.787835 24.721015 25.982356 15279.17
14 286.19128 84738.689 -11493.417 66.550634 -11426.866 2.6087199 -1.7391466 23.787835 24.721015 25.982356 15279.17
15 284.03049 84864.242 -11492.914 66.048166 -11426.866 2.6086993 -1.7391329 23.787835 24.721015 25.982356 15279.17
16 281.73331 84998.125 -11492.38 65.513983 -11426.866 2.6086776 -1.7391184 23.787835 24.721015 25.982356 15279.17
17 279.30534 85140.233 -11491.815 64.949384 -11426.866 2.6086551 -1.7391034 23.787835 24.721015 25.982356 15279.17
18 276.75244 85290.405 -11491.221 64.355737 -11426.866 2.6086319 -1.7390879 23.787835 24.721015 25.982356 15279.17
19 274.08079 85448.449 -11490.6 63.734472 -11426.866 2.608608 -1.739072 23.787835 24.721015 25.982356 15279.17
20 271.29678 85614.064 -11489.953 63.087082 -11426.866 2.6085837 -1.7390558 23.787835 24.721015 25.982356 15279.17
21 268.40708 85786.72 -11489.281 62.415114 -11426.865 2.608559 -1.7390393 23.787835 24.721015 25.982356 15279.17
Loop time of 170.699 on 1 procs for 10 steps with 1800 atoms
Performance: 0.001 ns/day, 23708.143 hours/ns, 0.059 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 170.7 | 170.7 | 170.7 | 0.0 |100.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.00
Output | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.00
Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00
Other | | 0.0001593 | | | 0.00
Nlocal: 1800 ave 1800 max 1800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11222 ave 11222 max 11222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.44126e+06 ave 1.44126e+06 max 1.44126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1441262
Ave neighs/atom = 800.701
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:06:42
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