forked from lijiext/lammps
211 lines
9.7 KiB
Groff
211 lines
9.7 KiB
Groff
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LAMMPS (24 Dec 2015)
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# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants
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variable T_depart equal 300
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variable dt equal 0.0002
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# =======================================================================
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.Alpha
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triclinic box = (0 0 0) to (23.769 24.7015 25.9564) with tilt (0 0 0)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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1800 atoms
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# ^ Orthorombic box of corundum strcture
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mass 1 16.00
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group Oxy type 1
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1080 atoms in group Oxy
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compute chargeOxy Oxy property/atom q
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compute q_Oxy Oxy reduce ave c_chargeOxy
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mass 2 26.98
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group Al type 2
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720 atoms in group Al
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compute chargeAl Al property/atom q
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compute q_Al Al reduce ave c_chargeAl
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velocity all create ${T_depart} 277387
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velocity all create 300 277387
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pair_style smtbq
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pair_coeff * * ffield.smtbq.Al2O3 O Al
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Reading potential file ffield.smtbq.Al2O3 with DATE: 2015-10-22
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neighbor 0.5 bin
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neigh_modify every 20 delay 0 check yes
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timestep ${dt}
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timestep 0.0002
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thermo_style custom step temp press pe ke etotal c_q_Al c_q_Oxy lx ly lz vol
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thermo_modify flush yes
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thermo 1
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#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
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fix 3 all nve
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 20 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 11.6714
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ghost atom cutoff = 11.6714
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binsize = 5.8357 -> bins = 5 5 5
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Memory usage per processor = 3.94008 Mbytes
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Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume
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0 300 91921.482 -11494.543 69.7617 -11424.781 2.6095997 -1.7397331 23.769 24.7015 25.9564 15239.78
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1 299.96467 91922.303 -11494.535 69.753485 -11424.781 2.6095996 -1.739733 23.769 24.7015 25.9564 15239.78
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2 299.75126 91933.246 -11494.485 69.703859 -11424.781 2.6095978 -1.7397318 23.769 24.7015 25.9564 15239.78
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3 299.36045 91954.835 -11494.394 69.61298 -11424.781 2.6095941 -1.7397294 23.769 24.7015 25.9564 15239.78
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4 298.79335 91986.343 -11494.262 69.481107 -11424.781 2.6095886 -1.7397257 23.769 24.7015 25.9564 15239.78
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5 298.05151 92027.62 -11494.09 69.3086 -11424.781 2.6095812 -1.7397208 23.769 24.7015 25.9564 15239.78
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6 297.13689 92078.615 -11493.877 69.095915 -11424.781 2.6095721 -1.7397147 23.769 24.7015 25.9564 15239.78
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7 296.05187 92139.141 -11493.625 68.843606 -11424.781 2.6095613 -1.7397075 23.769 24.7015 25.9564 15239.78
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8 294.79923 92209.15 -11493.334 68.552319 -11424.781 2.6095488 -1.7396992 23.769 24.7015 25.9564 15239.78
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9 293.38215 92288.12 -11493.004 68.222793 -11424.781 2.6095347 -1.7396898 23.769 24.7015 25.9564 15239.78
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10 291.80421 92376.81 -11492.637 67.855859 -11424.781 2.6095191 -1.7396794 23.769 24.7015 25.9564 15239.78
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Loop time of 43.8203 on 4 procs for 10 steps with 1800 atoms
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Performance: 0.004 ns/day, 6086.154 hours/ns, 0.228 timesteps/s
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99.9% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 43.817 | 43.817 | 43.817 | 0.0 | 99.99
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0020506 | 0.0024325 | 0.0026755 | 0.5 | 0.01
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Output | 0.00047874 | 0.00057358 | 0.00084901 | 0.7 | 0.00
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Modify | 9.8944e-05 | 0.00010616 | 0.00011468 | 0.1 | 0.00
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Other | | 0.0001459 | | | 0.00
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Nlocal: 450 ave 450 max 450 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6820 ave 6820 max 6820 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 361800 ave 361800 max 361800 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1447200
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Ave neighs/atom = 804
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 3
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thermo 1
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fix 1 all box/relax tri 0.0 vmax 0.001
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minimize 1.0e-3 1.0e-5 1000 10000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 11.6714
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ghost atom cutoff = 11.6714
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binsize = 5.8357 -> bins = 5 5 5
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Memory usage per processor = 5.31508 Mbytes
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Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume
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10 291.80421 92376.81 -11492.637 67.855859 -11424.781 2.6095191 -1.7396794 23.769 24.7015 25.9564 15239.78
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11 291.80421 84416.246 -11494.722 67.855859 -11426.866 2.6087748 -1.7391832 23.787835 24.721015 25.982356 15279.17
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Loop time of 6.48552 on 4 procs for 1 steps with 1800 atoms
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99.9% CPU use with 4 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-11492.6369832 -11492.6369832 -11494.7221261
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Force two-norm initial, final = 1453.27 1325.26
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Force max component initial, final = 968.201 892.249
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Final line search alpha, max atom move = 1.03284e-06 0.000921553
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Iterations, force evaluations = 1 1
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 6.4848 | 6.4848 | 6.4848 | 0.0 | 99.99
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00037098 | 0.00037396 | 0.00037694 | 0.0 | 0.01
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.0003674 | | | 0.01
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Nlocal: 450 ave 450 max 450 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6759 ave 6772 max 6750 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 361140 ave 361150 max 361130 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Total # of neighbors = 1444562
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Ave neighs/atom = 802.534
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 1
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thermo 1
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fix 3 all nve
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 20 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 11.6714
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ghost atom cutoff = 11.6714
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binsize = 5.8357 -> bins = 5 5 5
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Memory usage per processor = 4.19008 Mbytes
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Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume
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11 291.80421 84416.246 -11494.722 67.855859 -11426.866 2.6087748 -1.7391832 23.787835 24.721015 25.982356 15279.17
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12 290.08293 84514.767 -11494.322 67.455594 -11426.866 2.6087578 -1.7391718 23.787835 24.721015 25.982356 15279.17
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13 288.21041 84622.406 -11493.886 67.020161 -11426.866 2.6087394 -1.7391596 23.787835 24.721015 25.982356 15279.17
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14 286.19128 84738.689 -11493.417 66.550634 -11426.866 2.6087199 -1.7391466 23.787835 24.721015 25.982356 15279.17
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15 284.03049 84864.242 -11492.914 66.048166 -11426.866 2.6086993 -1.7391329 23.787835 24.721015 25.982356 15279.17
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16 281.73331 84998.125 -11492.38 65.513983 -11426.866 2.6086776 -1.7391184 23.787835 24.721015 25.982356 15279.17
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17 279.30534 85140.233 -11491.815 64.949384 -11426.866 2.6086551 -1.7391034 23.787835 24.721015 25.982356 15279.17
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18 276.75244 85290.405 -11491.221 64.355737 -11426.866 2.6086319 -1.7390879 23.787835 24.721015 25.982356 15279.17
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19 274.08079 85448.449 -11490.6 63.734472 -11426.866 2.608608 -1.739072 23.787835 24.721015 25.982356 15279.17
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20 271.29678 85614.064 -11489.953 63.087082 -11426.866 2.6085837 -1.7390558 23.787835 24.721015 25.982356 15279.17
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21 268.40708 85786.72 -11489.281 62.415114 -11426.865 2.608559 -1.7390393 23.787835 24.721015 25.982356 15279.17
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Loop time of 47.1154 on 4 procs for 10 steps with 1800 atoms
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Performance: 0.004 ns/day, 6543.802 hours/ns, 0.212 timesteps/s
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99.9% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 47.112 | 47.112 | 47.112 | 0.0 | 99.99
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0019891 | 0.0023952 | 0.0026395 | 0.5 | 0.01
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Output | 0.0004952 | 0.00062233 | 0.00096345 | 0.8 | 0.00
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Modify | 0.00010109 | 0.00010723 | 0.00012183 | 0.1 | 0.00
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Other | | 0.0001532 | | | 0.00
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Nlocal: 450 ave 450 max 450 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6611 ave 6620 max 6600 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 360316 ave 360333 max 360300 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Total # of neighbors = 1441262
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Ave neighs/atom = 800.701
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:01:48
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