LAMMPS (10 Jan 2012) # Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg units metal atom_style charge dimension 3 boundary p p p lattice diamond 5.431 Lattice spacing in x,y,z = 5.431 5.431 5.431 region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 512 atoms mass 1 29.0 change_box triclinic velocity all create 1.0 277387 pair_style comb pair_coeff * * ffield.comb Si neighbor 0.5 bin neigh_modify every 20 delay 0 check no fix 1 all box/relax aniso 0.0 vmax 0.001 timestep 0.00020 thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz thermo_modify norm yes thermo 1 minimize 1.0e-14 1.0e-20 1000 10000 WARNING: Resetting reneighboring criteria during minimization (min.cpp:167) Memory usage per processor = 384.499 Mbytes Step Temp TotEng PotEng E_vdwl E_coul 0 1 -5.298087 -5.298216 -5.298216 0 1 1 -5.3007406 -5.3008696 -5.3008696 0 2 1 -5.3032941 -5.3034231 -5.3034231 0 3 1 -5.3057463 -5.3058753 -5.3058753 0 4 1 -5.3080963 -5.3082253 -5.3082253 0 5 1 -5.310343 -5.310472 -5.310472 0 6 1 -5.3124852 -5.3126142 -5.3126142 0 7 1 -5.3145219 -5.3146509 -5.3146509 0 8 1 -5.316452 -5.3165811 -5.3165811 0 9 1 -5.3182744 -5.3184034 -5.3184034 0 10 1 -5.319988 -5.320117 -5.320117 0 11 1 -5.3215916 -5.3217206 -5.3217206 0 12 1 -5.3230841 -5.3232131 -5.3232131 0 13 1 -5.3244643 -5.3245933 -5.3245933 0 14 1 -5.3257312 -5.3258602 -5.3258602 0 15 1 -5.3268835 -5.3270126 -5.3270126 0 16 1 -5.3279202 -5.3280492 -5.3280492 0 17 1 -5.3288399 -5.3289689 -5.3289689 0 18 1 -5.3296416 -5.3297706 -5.3297706 0 19 1 -5.330324 -5.330453 -5.330453 0 20 1 -5.3308859 -5.3310149 -5.3310149 0 21 1 -5.3313261 -5.3314551 -5.3314551 0 22 1 -5.3316434 -5.3317725 -5.3317725 0 23 1 -5.3318366 -5.3319656 -5.3319656 0 24 1 -5.3319044 -5.3320335 -5.3320335 0 25 1 -5.3319045 -5.3320335 -5.3320335 0 26 1 -5.3319045 -5.3320335 -5.3320335 0 Loop time of 0.250753 on 4 procs for 26 steps with 512 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5.29821600825 -5.33203354012 -5.33203354012 Force two-norm initial, final = 799.113 0.221963 Force max component initial, final = 461.368 0.12815 Final line search alpha, max atom move = 0.000121927 1.5625e-05 Iterations, force evaluations = 26 37 Pair time (%) = 0.132469 (52.8283) Neigh time (%) = 0.0654684 (26.1087) Comm time (%) = 0.0481624 (19.2071) Outpt time (%) = 0.000469863 (0.187381) Other time (%) = 0.00418389 (1.66853) Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 3073 ave 3101 max 3037 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 56320 ave 72160 max 44000 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 225280 Ave neighs/atom = 440 Neighbor list builds = 3 Dangerous builds = 0 min_modify dmax 0.2 line quadratic unfix 1 run 1 WARNING: No fixes defined, atoms won't move (verlet.cpp:52) Memory usage per processor = 383.507 Mbytes Step Temp TotEng PotEng E_vdwl E_coul 26 1 -5.3319045 -5.3320335 -5.3320335 0 27 1 -5.3319045 -5.3320335 -5.3320335 0 Loop time of 0.00479984 on 4 procs for 1 steps with 512 atoms Pair time (%) = 0.00358206 (74.6287) Neigh time (%) = 0 (0) Comm time (%) = 0.00118113 (24.6076) Outpt time (%) = 2.31266e-05 (0.48182) Other time (%) = 1.35303e-05 (0.28189) Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 3073 ave 3101 max 3037 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 56320 ave 72160 max 44000 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 225280 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0 ### copy lines after this to any input script for elastic calculations ### ## Elastic constants calculations: strain box, measure box stress ## strain x, measure s_x, s_y, s_z, s_yz: ## calculates C11, C12, C13 and C14 fix 2 all deform 1 x scale 1.0001 remap x compute perfx all stress/atom pair compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] 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] WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471) run 10 Memory usage per processor = 383.965 Mbytes Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 27 21.201945 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -7.7070687e-06 -3.8058632e-06 -1.3983292e-05 28 21.202157 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -7.6074574e-06 -3.7702878e-06 -1.3585558e-05 29 21.202369 21.201945 21.201945 0 0 0 310358.27 310352.06 310352.06 -6.6668421e-06 -3.6792146e-06 -7.5669014e-06 30 21.202581 21.201945 21.201945 0 0 0 420331.84 420315.03 420315.03 -7.1762828e-06 -3.9709334e-06 -8.7117198e-06 31 21.202793 21.201945 21.201945 0 0 0 530306.27 530274.45 530274.45 -7.4146384e-06 -3.7098095e-06 -8.0407666e-06 32 21.203005 21.201945 21.201945 0 0 0 640281.55 640230.33 640230.33 -6.9144473e-06 -3.671388e-06 -9.8821526e-06 33 21.203217 21.201945 21.201945 0 0 0 750257.69 750182.67 750182.67 -6.8219511e-06 -3.598814e-06 -9.722063e-06 34 21.203429 21.201945 21.201945 0 0 0 860234.68 860131.46 860131.46 -5.8386453e-06 -4.1658869e-06 -1.1708597e-05 35 21.203641 21.201945 21.201945 0 0 0 970212.53 970076.71 970076.71 -6.7991828e-06 -4.0449303e-06 -1.4273588e-05 36 21.203853 21.201945 21.201945 0 0 0 1080191.2 1080018.4 1080018.4 -6.9471768e-06 -4.0342577e-06 -6.4647735e-06 37 21.204065 21.201945 21.201945 0 0 0 1190170.8 1189956.6 1189956.6 -6.5373474e-06 -3.5354897e-06 -7.4680016e-06 Loop time of 0.0582895 on 4 procs for 10 steps with 512 atoms Pair time (%) = 0.0428118 (73.4468) Neigh time (%) = 0 (0) Comm time (%) = 0.0132927 (22.8047) Outpt time (%) = 0.00210714 (3.61496) Other time (%) = 7.78437e-05 (0.133547) Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 3073 ave 3101 max 3037 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 56320 ave 72160 max 44000 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 225280 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0 ## strain z, measure s_z: calculates C33 fix 2 all deform 1 z scale 1.0001 remap x compute perfz all stress/atom pair compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] 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] run 10 Memory usage per processor = 384.423 Mbytes Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 37 21.204065 21.201945 21.201945 0 0 0 1300151.2 1299891.2 1299891.2 -7.732683e-06 -3.9915672e-06 -1.0324e-05 38 21.204065 21.201945 21.202157 0 0 0 1300151.2 1299891.2 1299891.2 -7.6593976e-06 -3.7304432e-06 -1.0456341e-05 39 21.204065 21.201945 21.202369 0 0 0 1410093.3 1409811.3 1409839.5 -8.7024702e-06 -2.759233e-06 -1.2029488e-05 40 21.204065 21.201945 21.202581 0 0 0 1520031.8 1519727.8 1519788.6 -1.2521141e-05 -3.7197706e-06 -1.131869e-05 41 21.204065 21.201945 21.202793 0 0 0 1629966.8 1629640.8 1629738.6 -1.5294604e-05 -4.3451873e-06 -1.0193082e-05 42 21.204065 21.201945 21.203005 0 0 0 1739898.2 1739550.3 1739689.4 -2.1207246e-05 -2.4511495e-06 -1.127173e-05 43 21.204065 21.201945 21.203217 0 0 0 1849826.1 1849456.2 1849641.1 -2.2560537e-05 -4.0741022e-06 -1.0863324e-05 44 21.204065 21.201945 21.203429 0 0 0 1959750.5 1959358.6 1959593.7 -2.5883997e-05 -3.9545687e-06 -9.4637851e-06 45 21.204065 21.201945 21.203641 0 0 0 2069671.3 2069257.4 2069547.1 -3.1642953e-05 -3.5852953e-06 -1.0898899e-05 46 21.204065 21.201945 21.203853 0 0 0 2179588.5 2179152.7 2179501.4 -2.3043652e-05 -4.3067658e-06 -9.9049209e-06 47 21.204065 21.201945 21.204065 0 0 0 2289502.3 2289044.4 2289456.5 -2.4092416e-05 -3.0054153e-06 -1.0928783e-05 Loop time of 0.0580854 on 4 procs for 10 steps with 512 atoms Pair time (%) = 0.0426171 (73.3696) Neigh time (%) = 0 (0) Comm time (%) = 0.0133364 (22.96) Outpt time (%) = 0.00205803 (3.54311) Other time (%) = 7.39098e-05 (0.127243) Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 3073 ave 3101 max 3037 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 56320 ave 72160 max 44000 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 225280 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0 ## strain yz, measure s_yz: calculates C44 fix 2 all deform 1 yz erate 0.0001 remap x compute perfyz all stress/atom pair compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] 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] run 10 Memory usage per processor = 384.88 Mbytes Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 47 21.204065 21.201945 21.204065 0 0 0 2399412.4 2398932.6 2399412.4 -2.394798e-05 -4.7607087e-06 -9.6708344e-06 48 21.204065 21.201945 21.204065 0 0 4.2408131e-07 2399412.4 2398932.6 2399412.4 -2.4658066e-05 -3.597391e-06 -1.0876843e-05 49 21.204065 21.201945 21.204065 0 0 8.4816261e-07 2399412.4 2398932.6 2399412.4 -2.4053995e-05 -6.6063638e-06 219.84282 50 21.204065 21.201945 21.204065 0 0 1.2722439e-06 2399412.4 2398932.6 2399412.4 -2.4549205e-05 -9.9312468e-06 439.68565 51 21.204065 21.201945 21.204065 0 0 1.6963252e-06 2399412.4 2398932.6 2399412.4 -2.4068225e-05 -1.3762013e-05 659.52848 52 21.204065 21.201945 21.204065 0 0 2.1204065e-06 2399412.4 2398932.6 2399412.4 -2.4051149e-05 -1.3256841e-05 879.37131 53 21.204065 21.201945 21.204065 0 0 2.5444878e-06 2399412.4 2398932.6 2399412.4 -2.387754e-05 -1.4584518e-05 1099.2141 54 21.204065 21.201945 21.204065 0 0 2.9685691e-06 2399412.4 2398932.6 2399412.4 -2.4606126e-05 -1.4511944e-05 1319.057 55 21.204065 21.201945 21.204065 0 0 3.3926505e-06 2399412.4 2398932.6 2399412.4 -2.4684392e-05 -1.3372817e-05 1538.8998 56 21.204065 21.201945 21.204065 0 0 3.8167318e-06 2399412.4 2398932.6 2399412.4 -2.4492996e-05 -1.3092483e-05 1758.7426 57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.4132261e-05 -1.5846735e-05 1978.5855 Loop time of 0.0582204 on 4 procs for 10 steps with 512 atoms Pair time (%) = 0.0425564 (73.0954) Neigh time (%) = 0 (0) Comm time (%) = 0.0134656 (23.1287) Outpt time (%) = 0.00212365 (3.64761) Other time (%) = 7.46846e-05 (0.128279) Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 3073 ave 3101 max 3037 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 56320 ave 72160 max 44000 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 225280 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0 ## strain xy, measure s_xy: calculates C66 fix 2 all deform 1 xy erate 0.0001 remap x compute perfxy all stress/atom pair compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] 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] run 10 Memory usage per processor = 385.338 Mbytes Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.3903155e-05 -1.5495249e-05 2198.4283 58 21.204065 21.201945 21.204065 4.240389e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.4564147e-05 -1.6061611e-05 2198.4283 59 21.204065 21.201945 21.204065 8.480778e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 219.8428 -0.00015851218 2198.4283 60 21.204065 21.201945 21.204065 1.2721167e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 439.68561 -0.0003005522 2198.4283 61 21.204065 21.201945 21.204065 1.6961556e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 659.52844 -0.00044221512 2198.4283 62 21.204065 21.201945 21.204065 2.1201945e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 879.37126 -0.0005848827 2198.4283 63 21.204065 21.201945 21.204065 2.5442334e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1099.2141 -0.00072538515 2198.4283 64 21.204065 21.201945 21.204065 2.9682723e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1319.0569 -0.00086665461 2198.4283 65 21.204065 21.201945 21.204065 3.3923112e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1538.8997 -0.0010079945 2198.4283 66 21.204065 21.201945 21.204065 3.8163501e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1758.7425 -0.0011483945 2198.4283 67 21.204065 21.201945 21.204065 4.240389e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1978.5854 -0.0012892271 2198.4283 Loop time of 0.0581976 on 4 procs for 10 steps with 512 atoms Pair time (%) = 0.0426993 (73.3695) Neigh time (%) = 0 (0) Comm time (%) = 0.013256 (22.7775) Outpt time (%) = 0.00216591 (3.72165) Other time (%) = 7.64728e-05 (0.131402) Nlocal: 128 ave 164 max 104 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 3073 ave 3097 max 3037 min Histogram: 1 0 0 0 0 0 1 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 56320 ave 72160 max 45760 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 225280 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0