314 lines
16 KiB
Groff
314 lines
16 KiB
Groff
LAMMPS (3 Sep 2010)
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# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
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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.Cu2O
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triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
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1 by 2 by 2 processor grid
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1296 atoms
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mass 1 63.54
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group type1 type 1
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864 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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432 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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velocity all create 1.0 277387
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pair_style comb
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pair_coeff * * ffield.comb Cu O
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neighbor 0.5 bin
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neigh_modify every 20 delay 0 check no
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
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thermo_modify norm yes
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thermo 1
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fix 1 all nve
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fix 2 all qeq/comb 1 0.0001
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dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
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dump_modify 1 element Cu O
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run 2
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Memory usage per processor = 2.89174 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.72501347 -1.4500269 25.62 25.62 25.62 16816.568
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1 0.99832002 -3.8339935 -3.8341225 -0.98125918 -2.8528633 0.72501464 -1.4500293 25.62 25.62 25.62 16816.568
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2 0.99477246 -3.833995 -3.8341235 -0.98125151 -2.852872 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
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Loop time of 0.302293 on 4 procs for 2 steps with 1296 atoms
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Pair time (%) = 0.0756903 (25.0387)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00135875 (0.44948)
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Outpt time (%) = 0.0158879 (5.25578)
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Other time (%) = 0.209356 (69.256)
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Nlocal: 324 ave 324 max 324 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 4943 ave 4943 max 4943 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: 202608 ave 202608 max 202608 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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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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fix 1 all box/relax aniso 0.0 vmax 0.001
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minimize 1.0e-14 1.0e-20 1000 10000
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Memory usage per processor = 3.99788 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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2 0.99477246 -3.8448341 -3.8449626 -0.96674173 -2.8782209 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
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3 0.99477246 -3.8448548 -3.8449833 -0.96344503 -2.8815383 0.72501544 -1.4500309 25.594519 25.594381 25.59438 16766.261
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4 0.99477246 -3.8448548 -3.8449833 -0.96344503 -2.8815383 0.72501544 -1.4500309 25.594519 25.594381 25.59438 16766.261
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Loop time of 0.618137 on 4 procs for 2 steps with 1296 atoms
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Minimization stats:
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Stopping criterion = linesearch alpha is zero
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Energy initial, next-to-last, final =
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-3.84496260627 -3.84498329042 -3.84498329042
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Force two-norm initial, final = 13.8905 26.158
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Force max component initial, final = 7.99491 15.1021
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Final line search alpha, max atom move = 1.61661e-08 2.44141e-07
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Iterations, force evaluations = 2 14
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Pair time (%) = 0.581762 (94.1155)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0172943 (2.79782)
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Outpt time (%) = 0.00802553 (1.29834)
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Other time (%) = 0.0110546 (1.78837)
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Nlocal: 324 ave 331 max 321 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Nghost: 4943 ave 4946 max 4936 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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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: 202608 ave 207074 max 200694 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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min_modify dmax 0.2 line quadratic
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unfix 1
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fix 1 all nve
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run 1
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Memory usage per processor = 3.05046 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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4 0.99477246 -3.8448548 -3.8449833 -0.96344503 -2.8815383 0.72197228 -1.4439446 25.594519 25.594381 25.59438 16766.261
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5 0.99149979 -3.8392768 -3.8394049 -0.98404207 -2.8553628 0.72197172 -1.4439434 25.594519 25.594381 25.59438 16766.261
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Loop time of 0.155628 on 4 procs for 1 steps with 1296 atoms
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Pair time (%) = 0.038851 (24.964)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00137854 (0.885788)
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Outpt time (%) = 0.00802672 (5.15762)
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Other time (%) = 0.107372 (68.9926)
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Nlocal: 324 ave 333 max 320 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Nghost: 4943 ave 4947 max 4934 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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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: 202608 ave 208350 max 200056 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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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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unfix 2
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undump 1
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### copy lines after this to any input script for elastic calculations ###
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## Elastic constants calculations: strain box, measure box stress
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## strain x, measure s_x, s_y, s_z, s_yz:
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## calculates C11, C12, C13 and C14
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fix 2 all deform 1 x scale 1.0001 remap x
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compute perfx all stress/atom pair
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compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
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thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
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run 10
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Memory usage per processor = 3.13614 Mbytes
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Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
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5 25.594519 25.594381 25.59438 0 0 0 -23724410 -23883493 -23885444 -20160.95 -69579.475 -62193.626
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6 25.594775 25.594381 25.59438 0 0 0 -23724410 -23883493 -23885444 -20160.95 -69579.475 -62193.626
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7 25.595031 25.594381 25.59438 0 0 0 -23395283 -23862565 -23864516 -20160.062 -69578.026 -62188.255
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8 25.595287 25.594381 25.59438 0 0 0 -23066156 -23841642 -23843593 -20159.175 -69576.577 -62182.884
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9 25.595543 25.594381 25.59438 0 0 0 -22737029 -23820724 -23822676 -20158.289 -69575.129 -62177.513
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10 25.595799 25.594381 25.59438 0 0 0 -22407903 -23799813 -23801764 -20157.402 -69573.681 -62172.142
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11 25.596055 25.594381 25.59438 0 0 0 -22078776 -23778906 -23780858 -20156.517 -69572.234 -62166.772
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12 25.59631 25.594381 25.59438 0 0 0 -21749650 -23758005 -23759957 -20155.632 -69570.785 -62161.402
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13 25.596566 25.594381 25.59438 0 0 0 -21420524 -23737110 -23739061 -20154.747 -69569.337 -62156.032
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14 25.596822 25.594381 25.59438 0 0 0 -21091398 -23716220 -23718171 -20153.862 -69567.889 -62150.663
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15 25.597078 25.594381 25.59438 0 0 0 -20762272 -23695335 -23697287 -20152.978 -69566.441 -62145.294
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Loop time of 0.439809 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.416488 (94.6973)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0145276 (3.30316)
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Outpt time (%) = 0.0083735 (1.90389)
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Other time (%) = 0.00042069 (0.0956527)
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Nlocal: 324 ave 333 max 319 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 4943 ave 4948 max 4934 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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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: 202608 ave 208350 max 199418 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain z, measure s_z: calculates C33
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fix 2 all deform 1 z scale 1.0001 remap x
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compute perfz all stress/atom pair
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compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
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thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
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run 10
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Memory usage per processor = 3.6102 Mbytes
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Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
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15 25.597078 25.594381 25.59438 0 0 0 -20433146 -23674456 -23676408 -20152.093 -69564.993 -62139.926
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16 25.597078 25.594381 25.594636 0 0 0 -20433146 -23674456 -23676408 -20152.093 -69564.993 -62139.926
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17 25.597078 25.594381 25.594892 0 0 0 -20412271 -23653520 -23347338 -20146.609 -69563.544 -62138.81
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18 25.597078 25.594381 25.595148 0 0 0 -20391400 -23632589 -23018268 -20141.125 -69562.096 -62137.694
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19 25.597078 25.594381 25.595404 0 0 0 -20370536 -23611663 -22689199 -20135.641 -69560.647 -62136.578
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20 25.597078 25.594381 25.59566 0 0 0 -20349676 -23590743 -22360130 -20130.158 -69559.199 -62135.463
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21 25.597078 25.594381 25.595916 0 0 0 -20328823 -23569829 -22031061 -20124.674 -69557.751 -62134.347
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22 25.597078 25.594381 25.596172 0 0 0 -20307974 -23548920 -21701992 -20119.191 -69556.303 -62133.232
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23 25.597078 25.594381 25.596428 0 0 0 -20287132 -23528016 -21372923 -20113.708 -69554.855 -62132.117
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24 25.597078 25.594381 25.596683 0 0 0 -20266294 -23507118 -21043854 -20108.225 -69553.407 -62131.002
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25 25.597078 25.594381 25.596939 0 0 0 -20245462 -23486225 -20714786 -20102.742 -69551.959 -62129.888
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Loop time of 0.43941 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.416375 (94.7578)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.014272 (3.24799)
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Outpt time (%) = 0.00834334 (1.89876)
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Other time (%) = 0.000419438 (0.0954548)
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Nlocal: 324 ave 333 max 319 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 4943 ave 4948 max 4934 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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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: 202608 ave 208350 max 199418 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain yz, measure s_yz: calculates C44
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fix 2 all deform 1 yz erate 0.0001 remap x
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compute perfyz all stress/atom pair
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compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
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thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
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run 10
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Memory usage per processor = 4.08426 Mbytes
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Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
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25 25.597078 25.594381 25.596939 0 0 0 -20224636 -23465338 -20385718 -20097.259 -69550.511 -62128.772
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26 25.597078 25.594381 25.596939 0 0 5.1193879e-07 -20224636 -23465338 -20385718 -20097.259 -69550.511 -62128.772
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27 25.597078 25.594381 25.596939 0 0 1.0238776e-06 -20224636 -23465338 -20385718 -20097.253 -69550.506 -61864.414
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28 25.597078 25.594381 25.596939 0 0 1.5358164e-06 -20224636 -23465338 -20385718 -20097.246 -69550.501 -61600.055
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29 25.597078 25.594381 25.596939 0 0 2.0477552e-06 -20224636 -23465338 -20385718 -20097.24 -69550.497 -61335.697
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30 25.597078 25.594381 25.596939 0 0 2.5596939e-06 -20224636 -23465338 -20385718 -20097.233 -69550.492 -61071.338
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31 25.597078 25.594381 25.596939 0 0 3.0716327e-06 -20224636 -23465338 -20385718 -20097.227 -69550.487 -60806.98
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32 25.597078 25.594381 25.596939 0 0 3.5835715e-06 -20224636 -23465338 -20385718 -20097.221 -69550.482 -60542.621
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33 25.597078 25.594381 25.596939 0 0 4.0955103e-06 -20224636 -23465338 -20385718 -20097.214 -69550.478 -60278.263
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34 25.597078 25.594381 25.596939 0 0 4.6074491e-06 -20224636 -23465338 -20385718 -20097.208 -69550.473 -60013.904
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35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224636 -23465338 -20385718 -20097.202 -69550.468 -59749.545
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Loop time of 0.439943 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.416448 (94.6597)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0145466 (3.30647)
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Outpt time (%) = 0.00852597 (1.93797)
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Other time (%) = 0.000421703 (0.0958541)
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Nlocal: 324 ave 333 max 319 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 4943 ave 4948 max 4934 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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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: 202608 ave 208350 max 199418 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain xy, measure s_xy: calculates C66
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fix 2 all deform 1 xy erate 0.0001 remap x
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compute perfxy all stress/atom pair
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compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
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thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
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run 10
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Memory usage per processor = 4.55832 Mbytes
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Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
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35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224636 -23465338 -20385718 -20097.195 -69550.464 -59485.187
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36 25.597078 25.594381 25.596939 5.1188762e-07 0 5.1193879e-06 -20224636 -23465338 -20385718 -20097.195 -69550.464 -59485.187
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37 25.597078 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -19832.901 -69550.459 -59485.179
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38 25.597078 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -19568.607 -69550.454 -59485.171
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39 25.597078 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -19304.313 -69550.45 -59485.164
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40 25.597078 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -19040.019 -69550.445 -59485.156
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41 25.597078 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -18775.724 -69550.44 -59485.148
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42 25.597078 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -18511.43 -69550.436 -59485.14
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43 25.597078 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -18247.136 -69550.431 -59485.133
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44 25.597078 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -17982.842 -69550.427 -59485.125
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45 25.597078 25.594381 25.596939 5.1188762e-06 0 5.1193879e-06 -20224636 -23465338 -20385718 -17718.547 -69550.422 -59485.117
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Loop time of 0.442952 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.418331 (94.4416)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0153323 (3.46139)
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Outpt time (%) = 0.00885028 (1.99802)
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Other time (%) = 0.000438392 (0.0989706)
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Nlocal: 324 ave 333 max 319 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 4943 ave 4948 max 4934 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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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: 202608 ave 208350 max 199418 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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