mirror of https://github.com/lammps/lammps.git
316 lines
16 KiB
Groff
316 lines
16 KiB
Groff
LAMMPS (27 Mar 2011)
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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 = 5.54555 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 0.72421193 -1.4484239 25.62 25.62 25.62 16816.568
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1 0.99888668 -3.8382371 -3.8383662 -0.98185761 -2.8565085 0.72421093 -1.4484219 25.62 25.62 25.62 16816.568
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2 0.99630957 -3.8382376 -3.8383663 -0.98186477 -2.8565015 0.7242097 -1.4484194 25.62 25.62 25.62 16816.568
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Loop time of 2.50572 on 1 procs for 2 steps with 1296 atoms
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Pair time (%) = 0.309569 (12.3545)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000235319 (0.00939126)
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Outpt time (%) = 0.000140905 (0.00562334)
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Other time (%) = 2.19578 (87.6305)
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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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WARNING: Resetting reneighboring criteria during minimization
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Memory usage per processor = 6.84256 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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2 0.99630957 -3.845015 -3.8451437 -0.97307269 -2.872071 0.7242097 -1.4484194 25.62 25.62 25.62 16816.568
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3 0.99630957 -3.8450358 -3.8451645 -0.96977625 -2.8753882 0.7242097 -1.4484194 25.59438 25.594381 25.59438 16766.17
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4 0.99630957 -3.8450358 -3.8451645 -0.96977625 -2.8753882 0.7242097 -1.4484194 25.59438 25.594381 25.59438 16766.17
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Loop time of 2.3633 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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-3.8451437267 -3.84516448476 -3.84516448476
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Force two-norm initial, final = 14.0243 26.0587
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Force max component initial, final = 8.07088 15.0312
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Final line search alpha, max atom move = 1.62423e-08 2.44141e-07
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Iterations, force evaluations = 2 14
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Pair time (%) = 2.35645 (99.7102)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00155354 (0.0657359)
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Outpt time (%) = 6.8903e-05 (0.00291554)
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Other time (%) = 0.00522709 (0.221178)
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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 = 5.7222 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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4 0.99630957 -3.8450358 -3.8451645 -0.96977625 -2.8753882 0.72227767 -1.4445553 25.59438 25.594381 25.59438 16766.17
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5 0.99306642 -3.8417608 -3.8418891 -0.98316073 -2.8587283 0.7222782 -1.4445564 25.59438 25.594381 25.59438 16766.17
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Loop time of 1.11878 on 1 procs for 1 steps with 1296 atoms
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Pair time (%) = 0.159516 (14.258)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000136137 (0.0121683)
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Outpt time (%) = 8.70228e-05 (0.00777836)
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Other time (%) = 0.959042 (85.722)
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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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WARNING: New thermo_style command, previous thermo_modify settings will be lost
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run 10
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Memory usage per processor = 5.98075 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 -23857347 -23854274 -23856348 -44222.028 -67044.325 -59938.384
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6 25.594636 25.594381 25.59438 0 0 0 -23857347 -23854274 -23856348 -44222.028 -67044.325 -59938.384
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7 25.594892 25.594381 25.59438 0 0 0 -23528290 -23833303 -23835377 -44220.96 -67042.938 -59932.976
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8 25.595148 25.594381 25.59438 0 0 0 -23199233 -23812337 -23814412 -44219.892 -67041.552 -59927.569
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9 25.595404 25.594381 25.59438 0 0 0 -22870176 -23791377 -23793451 -44218.824 -67040.166 -59922.162
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10 25.59566 25.594381 25.59438 0 0 0 -22541119 -23770422 -23772497 -44217.757 -67038.78 -59916.756
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11 25.595916 25.594381 25.59438 0 0 0 -22212062 -23749473 -23751547 -44216.69 -67037.395 -59911.349
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12 25.596172 25.594381 25.59438 0 0 0 -21883006 -23728529 -23730604 -44215.624 -67036.01 -59905.943
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13 25.596428 25.594381 25.59438 0 0 0 -21553950 -23707591 -23709665 -44214.559 -67034.624 -59900.537
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14 25.596684 25.594381 25.59438 0 0 0 -21224894 -23686658 -23688732 -44213.493 -67033.238 -59895.132
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15 25.59694 25.594381 25.59438 0 0 0 -20895838 -23665731 -23667805 -44212.427 -67031.853 -59889.727
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Loop time of 1.73011 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.72171 (99.5144)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0015142 (0.0875201)
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Outpt time (%) = 0.00608492 (0.351706)
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Other time (%) = 0.000802755 (0.046399)
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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 = 6.49784 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 -20566782 -23644809 -23646883 -44211.362 -67030.467 -59884.323
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16 25.59694 25.594381 25.594636 0 0 0 -20566782 -23644809 -23646883 -44211.362 -67030.467 -59884.323
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17 25.59694 25.594381 25.594892 0 0 0 -20545864 -23623833 -23317879 -44205.686 -67029.08 -59883.21
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18 25.59694 25.594381 25.595148 0 0 0 -20524951 -23602862 -22988874 -44200.011 -67027.694 -59882.097
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19 25.59694 25.594381 25.595404 0 0 0 -20504043 -23581897 -22659870 -44194.336 -67026.307 -59880.984
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20 25.59694 25.594381 25.59566 0 0 0 -20483141 -23560937 -22330866 -44188.661 -67024.921 -59879.872
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21 25.59694 25.594381 25.595916 0 0 0 -20462244 -23539983 -22001862 -44182.986 -67023.535 -59878.76
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22 25.59694 25.594381 25.596172 0 0 0 -20441353 -23519034 -21672859 -44177.311 -67022.148 -59877.647
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23 25.59694 25.594381 25.596428 0 0 0 -20420468 -23498091 -21343855 -44171.636 -67020.762 -59876.536
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24 25.59694 25.594381 25.596683 0 0 0 -20399588 -23477153 -21014852 -44165.962 -67019.375 -59875.424
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25 25.59694 25.594381 25.596939 0 0 0 -20378713 -23456221 -20685849 -44160.287 -67017.989 -59874.312
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Loop time of 1.72041 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.71271 (99.5523)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00122261 (0.0710651)
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Outpt time (%) = 0.00582957 (0.338848)
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Other time (%) = 0.000650644 (0.0378192)
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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 = 7.01493 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 -20357844 -23435294 -20356846 -44154.613 -67016.603 -59873.2
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26 25.59694 25.594381 25.596939 0 0 5.1193879e-07 -20357844 -23435294 -20356846 -44154.613 -67016.603 -59873.2
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27 25.59694 25.594381 25.596939 0 0 1.0238776e-06 -20357844 -23435294 -20356846 -44154.607 -67016.597 -59608.802
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28 25.59694 25.594381 25.596939 0 0 1.5358164e-06 -20357844 -23435294 -20356846 -44154.601 -67016.592 -59344.404
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29 25.59694 25.594381 25.596939 0 0 2.0477552e-06 -20357844 -23435294 -20356846 -44154.595 -67016.586 -59080.005
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30 25.59694 25.594381 25.596939 0 0 2.5596939e-06 -20357844 -23435294 -20356846 -44154.589 -67016.58 -58815.607
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31 25.59694 25.594381 25.596939 0 0 3.0716327e-06 -20357844 -23435294 -20356845 -44154.583 -67016.575 -58551.209
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32 25.59694 25.594381 25.596939 0 0 3.5835715e-06 -20357844 -23435294 -20356845 -44154.577 -67016.569 -58286.811
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33 25.59694 25.594381 25.596939 0 0 4.0955103e-06 -20357844 -23435294 -20356845 -44154.571 -67016.563 -58022.413
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34 25.59694 25.594381 25.596939 0 0 4.6074491e-06 -20357844 -23435294 -20356845 -44154.565 -67016.558 -57758.014
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35 25.59694 25.594381 25.596939 0 0 5.1193879e-06 -20357844 -23435294 -20356845 -44154.559 -67016.552 -57493.616
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Loop time of 1.71669 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.70907 (99.5561)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00118637 (0.0691079)
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Outpt time (%) = 0.00573516 (0.334082)
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Other time (%) = 0.000698328 (0.0406787)
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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 = 7.53202 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 -20357844 -23435294 -20356845 -44154.553 -67016.546 -57229.218
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36 25.59694 25.594381 25.596939 5.1188761e-07 0 5.1193879e-06 -20357844 -23435294 -20356845 -44154.553 -67016.546 -57229.218
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37 25.59694 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -43890.216 -67016.542 -57229.211
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38 25.59694 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -43625.88 -67016.537 -57229.203
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39 25.59694 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -43361.543 -67016.533 -57229.196
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40 25.59694 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -43097.206 -67016.528 -57229.189
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41 25.59694 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -42832.87 -67016.523 -57229.181
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42 25.59694 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -42568.533 -67016.519 -57229.174
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43 25.59694 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -42304.196 -67016.514 -57229.167
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44 25.59694 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -42039.86 -67016.51 -57229.159
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45 25.59694 25.594381 25.596939 5.1188761e-06 0 5.1193879e-06 -20357844 -23435294 -20356845 -41775.523 -67016.505 -57229.152
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Loop time of 1.7178 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.71014 (99.5539)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00127482 (0.0742126)
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Outpt time (%) = 0.00568557 (0.33098)
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Other time (%) = 0.000703096 (0.0409301)
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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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