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 1 by 1 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 = 5.52723 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 0.7242049 -1.4484098 25.62 25.62 25.62 16816.568
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1 0.99888603 -3.8382346 -3.8383636 -0.98190731 -2.8564563 0.72420559 -1.4484112 25.62 25.62 25.62 16816.568
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2 0.99630818 -3.8382357 -3.8383643 -0.98190247 -2.8564619 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
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Loop time of 1.064 on 1 procs for 2 steps with 1296 atoms
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Pair time (%) = 0.310581 (29.1899)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000265837 (0.0249846)
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Outpt time (%) = 0.0163434 (1.53603)
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Other time (%) = 0.736811 (69.2491)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
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Histogram: 1 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 = 6.73806 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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2 0.99630818 -3.8450156 -3.8451443 -0.9730989 -2.8720454 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
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3 0.99630818 -3.8450363 -3.845165 -0.96980248 -2.8753625 0.72420633 -1.4484127 25.59438 25.594381 25.59438 16766.17
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4 0.99630818 -3.8450363 -3.845165 -0.96980248 -2.8753625 0.72420633 -1.4484127 25.59438 25.594381 25.59438 16766.17
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Loop time of 2.39681 on 1 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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-3.84514426755 -3.84516502572 -3.84516502572
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Force two-norm initial, final = 14.0246 26.0583
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Force max component initial, final = 8.0711 15.031
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Final line search alpha, max atom move = 1.62425e-08 2.44141e-07
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Iterations, force evaluations = 2 14
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Pair time (%) = 2.37359 (99.0313)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0015769 (0.0657916)
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Outpt time (%) = 0.00819993 (0.342118)
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Other time (%) = 0.0134406 (0.56077)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
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Histogram: 1 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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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 = 5.70388 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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4 0.99630818 -3.8450363 -3.845165 -0.96980248 -2.8753625 0.72228138 -1.4445628 25.59438 25.594381 25.59438 16766.17
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5 0.99306597 -3.8417666 -3.8418949 -0.98313581 -2.8587591 0.72228116 -1.4445623 25.59438 25.594381 25.59438 16766.17
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Loop time of 0.485355 on 1 procs for 1 steps with 1296 atoms
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Pair time (%) = 0.158844 (32.7274)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000106812 (0.0220069)
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Outpt time (%) = 0.0082612 (1.70209)
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Other time (%) = 0.318143 (65.5485)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
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Histogram: 1 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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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 = 5.70462 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 25.59438 25.594381 25.59438 0 0 0 -23857114 -23854049 -23856106 -45004.045 -67738.311 -60623.333
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6 25.594636 25.594381 25.59438 0 0 0 -23857114 -23854049 -23856106 -45004.045 -67738.311 -60623.333
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7 25.594892 25.594381 25.59438 0 0 0 -23528057 -23833077 -23835134 -45002.969 -67736.917 -60617.909
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8 25.595148 25.594381 25.59438 0 0 0 -23199001 -23812111 -23814168 -45001.894 -67735.524 -60612.485
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9 25.595404 25.594381 25.59438 0 0 0 -22869945 -23791151 -23793208 -45000.819 -67734.132 -60607.061
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10 25.59566 25.594381 25.59438 0 0 0 -22540889 -23770196 -23772253 -44999.745 -67732.74 -60601.638
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11 25.595916 25.594381 25.59438 0 0 0 -22211833 -23749246 -23751303 -44998.671 -67731.349 -60596.215
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12 25.596172 25.594381 25.59438 0 0 0 -21882777 -23728302 -23730359 -44997.598 -67729.957 -60590.792
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13 25.596428 25.594381 25.59438 0 0 0 -21553721 -23707363 -23709420 -44996.525 -67728.565 -60585.369
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14 25.596684 25.594381 25.59438 0 0 0 -21224666 -23686430 -23688487 -44995.452 -67727.173 -60579.947
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15 25.59694 25.594381 25.59438 0 0 0 -20895611 -23665502 -23667559 -44994.38 -67725.781 -60574.526
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Loop time of 1.7195 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.71178 (99.5509)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00128412 (0.07468)
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Outpt time (%) = 0.00570416 (0.331734)
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Other time (%) = 0.000734329 (0.042706)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
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Histogram: 1 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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## 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 = 6.22171 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 25.59694 25.594381 25.59438 0 0 0 -20566556 -23644580 -23646637 -44993.307 -67724.389 -60569.104
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16 25.59694 25.594381 25.594636 0 0 0 -20566556 -23644580 -23646637 -44993.307 -67724.389 -60569.104
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17 25.59694 25.594381 25.594892 0 0 0 -20545637 -23623603 -23317633 -44987.612 -67722.996 -60567.985
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18 25.59694 25.594381 25.595148 0 0 0 -20524723 -23602632 -22988629 -44981.918 -67721.603 -60566.866
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19 25.59694 25.594381 25.595404 0 0 0 -20503815 -23581667 -22659626 -44976.224 -67720.211 -60565.747
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20 25.59694 25.594381 25.59566 0 0 0 -20482913 -23560707 -22330623 -44970.53 -67718.818 -60564.629
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21 25.59694 25.594381 25.595916 0 0 0 -20462016 -23539752 -22001619 -44964.836 -67717.425 -60563.51
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22 25.59694 25.594381 25.596172 0 0 0 -20441124 -23518803 -21672616 -44959.142 -67716.033 -60562.392
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23 25.59694 25.594381 25.596428 0 0 0 -20420238 -23497859 -21343613 -44953.449 -67714.64 -60561.274
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24 25.59694 25.594381 25.596683 0 0 0 -20399358 -23476921 -21014611 -44947.755 -67713.247 -60560.156
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25 25.59694 25.594381 25.596939 0 0 0 -20378483 -23455988 -20685608 -44942.062 -67711.854 -60559.038
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Loop time of 1.71667 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.70889 (99.5472)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00131202 (0.0764282)
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Outpt time (%) = 0.0057714 (0.336198)
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Other time (%) = 0.000689268 (0.0401515)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
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Histogram: 1 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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## 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 = 6.7388 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 25.59694 25.594381 25.596939 0 0 0 -20357613 -23435061 -20356606 -44936.368 -67710.462 -60557.92
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26 25.59694 25.594381 25.596939 0 0 5.1193879e-07 -20357613 -23435061 -20356606 -44936.368 -67710.462 -60557.92
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27 25.59694 25.594381 25.596939 0 0 1.0238776e-06 -20357613 -23435061 -20356606 -44936.362 -67710.456 -60293.521
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28 25.59694 25.594381 25.596939 0 0 1.5358164e-06 -20357613 -23435061 -20356606 -44936.356 -67710.451 -60029.122
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29 25.59694 25.594381 25.596939 0 0 2.0477552e-06 -20357613 -23435061 -20356606 -44936.35 -67710.445 -59764.724
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30 25.59694 25.594381 25.596939 0 0 2.5596939e-06 -20357613 -23435061 -20356606 -44936.344 -67710.439 -59500.325
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31 25.59694 25.594381 25.596939 0 0 3.0716327e-06 -20357613 -23435061 -20356606 -44936.338 -67710.434 -59235.927
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32 25.59694 25.594381 25.596939 0 0 3.5835715e-06 -20357613 -23435061 -20356606 -44936.332 -67710.428 -58971.528
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33 25.59694 25.594381 25.596939 0 0 4.0955103e-06 -20357613 -23435061 -20356606 -44936.326 -67710.422 -58707.129
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34 25.59694 25.594381 25.596939 0 0 4.6074491e-06 -20357613 -23435061 -20356606 -44936.32 -67710.417 -58442.731
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35 25.59694 25.594381 25.596939 0 0 5.1193879e-06 -20357613 -23435061 -20356606 -44936.314 -67710.411 -58178.332
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Loop time of 1.71205 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.70438 (99.5522)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00127506 (0.0744759)
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Outpt time (%) = 0.00565863 (0.330518)
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Other time (%) = 0.000732899 (0.0428083)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
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Histogram: 1 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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## 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 = 7.25589 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 25.59694 25.594381 25.596939 0 0 5.1193879e-06 -20357613 -23435061 -20356606 -44936.308 -67710.405 -57913.934
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36 25.59694 25.594381 25.596939 5.1188761e-07 0 5.1193879e-06 -20357613 -23435061 -20356606 -44936.308 -67710.405 -57913.934
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37 25.59694 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -44671.971 -67710.401 -57913.926
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38 25.59694 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -44407.634 -67710.396 -57913.919
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39 25.59694 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -44143.297 -67710.391 -57913.912
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40 25.59694 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -43878.96 -67710.387 -57913.904
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41 25.59694 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -43614.623 -67710.382 -57913.897
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42 25.59694 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -43350.286 -67710.377 -57913.89
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43 25.59694 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -43085.949 -67710.373 -57913.882
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44 25.59694 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -42821.612 -67710.368 -57913.875
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45 25.59694 25.594381 25.596939 5.1188761e-06 0 5.1193879e-06 -20357613 -23435061 -20356606 -42557.275 -67710.364 -57913.867
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Loop time of 1.7109 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.70326 (99.5534)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00131345 (0.0767695)
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Outpt time (%) = 0.00562835 (0.32897)
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Other time (%) = 0.000699759 (0.0409)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
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Histogram: 1 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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