forked from lijiext/lammps
281 lines
17 KiB
Groff
281 lines
17 KiB
Groff
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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#Constante
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variable rac3 equal sqrt(3.0)
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variable rac1_2 equal sqrt(0.5)
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variable rac3_2 equal sqrt(1.5)
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#Structure
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variable a equal 4.05
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variable nx equal 10
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variable ny equal 7
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variable nz equal 4
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variable bx equal ${a}*${nx}*${rac1_2}
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variable bx equal 4.05*${nx}*${rac1_2}
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variable bx equal 4.05*10*${rac1_2}
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variable bx equal 4.05*10*0.707106781186548
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variable by equal ${a}*${ny}*${rac3_2}
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variable by equal 4.05*${ny}*${rac3_2}
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variable by equal 4.05*7*${rac3_2}
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variable by equal 4.05*7*1.22474487139159
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variable bz equal ${a}*${nz}*${rac3}
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variable bz equal 4.05*${nz}*${rac3}
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variable bz equal 4.05*4*${rac3}
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variable bz equal 4.05*4*1.73205080756888
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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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lattice sc 1.0
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Lattice spacing in x,y,z = 1 1 1
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region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
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region box_vide prism 0 28.6378246380552 0 ${by} 0 ${bz} 0.0 0.0 0.0
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region box_vide prism 0 28.6378246380552 0 34.7215171039516 0 ${bz} 0.0 0.0 0.0
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region box_vide prism 0 28.6378246380552 0 34.7215171039516 0 28.0592230826159 0.0 0.0 0.0
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create_box 1 box_vide
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Created triclinic box = (0 0 0) to (28.6378 34.7215 28.0592) with tilt (0 0 0)
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1 by 1 by 1 MPI processor grid
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# Aluminium atoms z = [111]
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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
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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
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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
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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
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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
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Lattice spacing in x,y,z = 2.86378 4.96022 7.01481
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create_atoms 1 region box_vide
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Created 1680 atoms
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mass 1 26.98
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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.Al Al
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Reading potential file ffield.smtbq.Al 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 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 1 box_Al.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 6 5
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Memory usage per processor = 4.52298 Mbytes
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Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
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0 300 729.26605 -5600.8541 65.108335 -5535.7458 28.637825 34.721517 28.059223 27900.653
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1 299.98323 729.90439 -5600.8505 65.104695 -5535.7458 28.637825 34.721517 28.059223 27900.653
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2 299.93288 731.82072 -5600.8395 65.093767 -5535.7458 28.637825 34.721517 28.059223 27900.653
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3 299.84896 735.01448 -5600.8213 65.075556 -5535.7458 28.637825 34.721517 28.059223 27900.653
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4 299.7315 739.48472 -5600.7958 65.050064 -5535.7458 28.637825 34.721517 28.059223 27900.653
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5 299.58053 745.23012 -5600.7631 65.017299 -5535.7458 28.637825 34.721517 28.059223 27900.653
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6 299.39609 752.24896 -5600.723 64.977269 -5535.7458 28.637825 34.721517 28.059223 27900.653
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7 299.17822 760.5391 -5600.6757 64.929985 -5535.7458 28.637825 34.721517 28.059223 27900.653
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8 298.92698 770.098 -5600.6212 64.875459 -5535.7458 28.637825 34.721517 28.059223 27900.653
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9 298.64244 780.92261 -5600.5595 64.813707 -5535.7458 28.637825 34.721517 28.059223 27900.653
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10 298.32468 793.00943 -5600.4905 64.744743 -5535.7458 28.637825 34.721517 28.059223 27900.653
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Loop time of 5.10475 on 1 procs for 10 steps with 1680 atoms
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Performance: 0.034 ns/day, 708.993 hours/ns, 1.959 timesteps/s
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99.9% CPU use with 1 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 | 5.1037 | 5.1037 | 5.1037 | 0.0 | 99.98
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01
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Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00
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Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01
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Other | | 0.0001063 | | | 0.00
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Nlocal: 1680 ave 1680 max 1680 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7518 ave 7518 max 7518 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 638400 ave 638400 max 638400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 638400
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Ave neighs/atom = 380
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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 15
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fix 1 all box/relax tri 0.0 vmax 0.001
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minimize 1.0e-8 1.0e-10 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 6 5
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Memory usage per processor = 5.64798 Mbytes
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Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
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10 298.32468 793.00943 -5600.4905 64.744743 -5535.7458 28.637825 34.721517 28.059223 27900.653
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11 298.32468 2483.3228 -5600.5212 64.744743 -5535.7764 28.617938 34.697425 28.039771 27842.617
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12 298.32468 3102.6624 -5600.6242 64.744743 -5535.8795 28.594201 34.68783 28.048729 27820.715
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13 298.32468 1681.0688 -5600.6477 64.744743 -5535.903 28.619779 34.708131 28.055945 27869.065
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14 298.32468 949.90841 -5600.6635 64.744743 -5535.9187 28.648416 34.718691 28.044409 27893.966
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15 298.32468 2009.1662 -5600.7072 64.744743 -5535.9625 28.652241 34.703261 28.01635 27857.391
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16 298.32468 2867.1434 -5600.7192 64.744743 -5535.9744 28.626861 34.69005 28.022309 27828.038
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17 298.32468 2480.3207 -5600.7238 64.744743 -5535.9791 28.618046 34.695106 28.040113 27841.2
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18 298.32468 2482.4906 -5600.7249 64.744743 -5535.9802 28.614169 34.704237 28.036452 27841.119
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19 298.32468 2495.6209 -5600.7261 64.744743 -5535.9813 28.616207 34.697481 28.039453 27840.662
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20 298.32468 2210.2897 -5600.7271 64.744743 -5535.9823 28.620852 34.699678 28.042926 27850.393
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21 298.32468 2464.137 -5600.734 64.744743 -5535.9893 28.625239 34.687085 28.040022 27841.67
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22 298.32468 3091.7034 -5600.7471 64.744743 -5536.0024 28.623565 34.674943 28.02983 27820.181
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23 298.32468 2334.9443 -5600.7598 64.744743 -5536.0151 28.634413 34.684598 28.037298 27845.891
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24 298.32468 2462.2836 -5600.7767 64.744743 -5536.032 28.615834 34.692433 28.044664 27841.422
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25 298.32468 2652.08 -5600.7914 64.744743 -5536.0466 28.61528 34.695645 28.035991 27834.85
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26 298.32468 2365.4126 -5600.7923 64.744743 -5536.0476 28.618526 34.699347 28.039662 27844.623
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27 298.32468 2334.9429 -5600.7934 64.744743 -5536.0486 28.61826 34.698136 28.041941 27845.656
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28 298.32468 2501.1598 -5600.7937 64.744743 -5536.0489 28.616356 34.695993 28.039825 27839.982
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29 298.32468 2506.0962 -5600.794 64.744743 -5536.0493 28.617255 34.699031 28.036317 27839.811
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30 298.32468 2400.7588 -5600.7942 64.744743 -5536.0495 28.618372 34.698464 28.039299 27843.404
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31 298.32468 2499.8528 -5600.7945 64.744743 -5536.0497 28.61702 34.69385 28.040945 27840.021
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32 298.32468 2629.5393 -5600.7967 64.744743 -5536.0519 28.619399 34.691546 28.036003 27835.58
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33 298.32468 2397.5939 -5600.7973 64.744743 -5536.0526 28.621863 34.69535 28.03848 27843.488
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34 298.32468 2222.7714 -5600.8007 64.744743 -5536.056 28.609815 34.705091 28.048395 27849.426
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35 298.32468 2748.5871 -5600.8042 64.744743 -5536.0594 28.600322 34.6998 28.043876 27831.457
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36 298.32468 2661.1018 -5600.8166 64.744743 -5536.0719 28.615123 34.696499 28.034947 27834.344
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37 298.32468 2255.4994 -5600.8185 64.744743 -5536.0737 28.618919 34.702261 28.040497 27848.173
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38 298.32468 2260.815 -5600.8239 64.744743 -5536.0791 28.614993 34.70246 28.043972 27847.962
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39 298.32468 2549.2876 -5600.8248 64.744743 -5536.0801 28.612892 34.697988 28.039725 27838.113
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40 298.32468 2488.3825 -5600.8266 64.744743 -5536.0819 28.623347 34.695524 28.033557 27840.182
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41 298.32468 2400.9714 -5600.8283 64.744743 -5536.0835 28.619176 34.695733 28.040468 27843.155
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42 298.32468 2496.6566 -5600.8284 64.744743 -5536.0837 28.617629 34.694692 28.039536 27839.89
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43 298.32468 2486.2773 -5600.8285 64.744743 -5536.0838 28.617585 34.697413 28.037736 27840.243
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44 298.32468 2446.3916 -5600.8287 64.744743 -5536.0839 28.617115 34.696389 28.040393 27841.603
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45 298.32468 2547.2311 -5600.8288 64.744743 -5536.0841 28.615267 34.694882 28.039956 27838.161
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46 298.32468 2479.9982 -5600.8321 64.744743 -5536.0874 28.603008 34.71581 28.037344 27840.427
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47 298.32468 2449.645 -5600.8444 64.744743 -5536.0997 28.612743 34.683541 28.054837 27841.375
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48 298.32468 2682.7109 -5600.8695 64.744743 -5536.1248 28.617414 34.683477 28.042139 27833.265
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49 298.32468 2350.1707 -5600.8711 64.744743 -5536.1263 28.619236 34.694213 28.043092 27844.6
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50 298.32468 2486.1481 -5600.8719 64.744743 -5536.1271 28.615167 34.699435 28.038181 27839.955
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51 298.32468 2498.3384 -5600.8721 64.744743 -5536.1274 28.616069 34.696071 28.039596 27839.537
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52 298.32468 2443.1247 -5600.8722 64.744743 -5536.1274 28.617616 34.696737 28.039439 27841.421
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Loop time of 36.8807 on 1 procs for 42 steps with 1680 atoms
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99.9% CPU use with 1 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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-5600.49050006 -5600.87213771 -5600.87218615
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Force two-norm initial, final = 50.879 1.39888
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Force max component initial, final = 29.3783 0.749036
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Final line search alpha, max atom move = 0.0013373 0.00100168
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Iterations, force evaluations = 42 71
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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 | 36.86 | 36.86 | 36.86 | 0.0 | 99.95
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0032628 | 0.0032628 | 0.0032628 | 0.0 | 0.01
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Output | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.0159 | | | 0.04
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Nlocal: 1680 ave 1680 max 1680 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7518 ave 7518 max 7518 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 638400 ave 638400 max 638400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 638400
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Ave neighs/atom = 380
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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 6 5
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Memory usage per processor = 4.52298 Mbytes
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Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
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52 298.32468 2443.1247 -5600.8722 64.744743 -5536.1274 28.617616 34.696737 28.039439 27841.421
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53 298.28341 2444.4342 -5600.8632 64.735788 -5536.1274 28.617616 34.696737 28.039439 27841.421
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54 298.20852 2447.019 -5600.847 64.719534 -5536.1274 28.617616 34.696737 28.039439 27841.421
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55 298.1 2450.8786 -5600.8234 64.695982 -5536.1274 28.617616 34.696737 28.039439 27841.421
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56 297.95788 2456.0119 -5600.7926 64.665139 -5536.1274 28.617616 34.696737 28.039439 27841.421
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57 297.7822 2462.4173 -5600.7545 64.62701 -5536.1274 28.617616 34.696737 28.039439 27841.421
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58 297.57298 2470.0928 -5600.709 64.581604 -5536.1274 28.617616 34.696737 28.039439 27841.421
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59 297.33028 2479.0363 -5600.6564 64.528932 -5536.1274 28.617616 34.696737 28.039439 27841.421
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60 297.05416 2489.245 -5600.5964 64.469006 -5536.1274 28.617616 34.696737 28.039439 27841.421
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61 296.74469 2500.7159 -5600.5293 64.401842 -5536.1274 28.617616 34.696737 28.039439 27841.421
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62 296.40194 2513.4457 -5600.4549 64.327455 -5536.1274 28.617616 34.696737 28.039439 27841.421
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Loop time of 5.13584 on 1 procs for 10 steps with 1680 atoms
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Performance: 0.034 ns/day, 713.311 hours/ns, 1.947 timesteps/s
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99.9% CPU use with 1 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 | 5.1346 | 5.1346 | 5.1346 | 0.0 | 99.98
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.01
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Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01
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Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01
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Other | | 0.0001101 | | | 0.00
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Nlocal: 1680 ave 1680 max 1680 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7518 ave 7518 max 7518 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 638400 ave 638400 max 638400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 638400
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Ave neighs/atom = 380
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:49
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