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 1 by 1 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 = 385.344 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 0.641141 on 1 procs for 26 steps with 512 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5.29821600825 -5.33203354013 -5.33203354013 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 (%) = 0.512635 (79.9566) Neigh time (%) = 0.121496 (18.95) Comm time (%) = 0.00175428 (0.273619) Outpt time (%) = 0.00022912 (0.0357363) Other time (%) = 0.00502706 (0.78408) Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225280 ave 225280 max 225280 min Histogram: 1 0 0 0 0 0 0 0 0 0 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 = 384.352 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 0.0137792 on 1 procs for 1 steps with 512 atoms Pair time (%) = 0.0137219 (99.5847) Neigh time (%) = 0 (0) Comm time (%) = 3.69549e-05 (0.268194) Outpt time (%) = 9.77516e-06 (0.0709416) Other time (%) = 1.04904e-05 (0.0761325) Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225280 ave 225280 max 225280 min Histogram: 1 0 0 0 0 0 0 0 0 0 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 = 384.81 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 -8.8447721e-06 -8.4498844e-06 -3.4721654e-06 28 21.202157 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -9.2168914e-06 -8.6256272e-06 -2.98407e-06 29 21.202369 21.201945 21.201945 0 0 0 310358.27 310352.06 310352.06 -8.4833253e-06 -7.9020222e-06 -2.5493378e-06 30 21.202581 21.201945 21.201945 0 0 0 420331.84 420315.03 420315.03 -8.8006585e-06 -8.0215558e-06 -3.3761116e-06 31 21.202793 21.201945 21.201945 0 0 0 530306.27 530274.45 530274.45 -8.5096512e-06 -7.6252451e-06 -5.0268132e-06 32 21.203005 21.201945 21.201945 0 0 0 640281.55 640230.33 640230.33 -8.1652807e-06 -8.8525987e-06 -6.7073981e-06 33 21.203217 21.201945 21.201945 0 0 0 750257.69 750182.67 750182.67 -8.0727845e-06 -7.9112719e-06 -5.5575991e-06 34 21.203429 21.201945 21.201945 0 0 0 860234.68 860131.46 860131.46 -8.7195464e-06 -8.420001e-06 -3.5539889e-06 35 21.203641 21.201945 21.201945 0 0 0 970212.53 970076.71 970076.71 -9.1912771e-06 -8.7423147e-06 -6.3680082e-06 36 21.203853 21.201945 21.201945 0 0 0 1080191.2 1080018.4 1080018.4 -8.7416032e-06 -8.6889515e-06 -6.1602475e-06 37 21.204065 21.201945 21.201945 0 0 0 1190170.8 1189956.6 1189956.6 -8.263469e-06 -8.460557e-06 -2.753541e-06 Loop time of 0.165838 on 1 procs for 10 steps with 512 atoms Pair time (%) = 0.163672 (98.694) Neigh time (%) = 0 (0) Comm time (%) = 0.000379562 (0.228875) Outpt time (%) = 0.00165892 (1.00032) Other time (%) = 0.000127316 (0.076771) Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225280 ave 225280 max 225280 min Histogram: 1 0 0 0 0 0 0 0 0 0 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 = 385.268 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 -8.5068051e-06 -8.341735e-06 -1.0682601e-05 38 21.204065 21.201945 21.202157 0 0 0 1300151.2 1299891.2 1299891.2 -8.6917976e-06 -8.5608798e-06 -9.949746e-06 39 21.204065 21.201945 21.202369 0 0 0 1410093.3 1409811.3 1409839.5 -3.943896e-06 -5.7881281e-06 -1.2222307e-05 40 21.204065 21.201945 21.202581 0 0 0 1520031.8 1519727.8 1519788.6 5.9268724e-07 -7.7433557e-06 -1.0823479e-05 41 21.204065 21.201945 21.202793 0 0 0 1629966.8 1629640.8 1629738.6 -4.0790828e-06 -7.9582315e-06 -8.9045388e-06 42 21.204065 21.201945 21.203005 0 0 0 1739898.2 1739550.3 1739689.4 -7.4637325e-06 -7.3819089e-06 -1.0844825e-05 43 21.204065 21.201945 21.203217 0 0 0 1849826.1 1849456.2 1849641.1 -1.3091771e-07 -7.8351404e-06 -1.0877554e-05 44 21.204065 21.201945 21.203429 0 0 0 1959750.5 1959358.6 1959593.7 5.9909083e-06 -6.7621843e-06 -1.1562738e-05 45 21.204065 21.201945 21.203641 0 0 0 2069671.3 2069257.4 2069547.1 5.3697607e-06 -7.5476906e-06 -1.0171025e-05 46 21.204065 21.201945 21.203853 0 0 0 2179588.5 2179152.7 2179501.4 7.4559059e-06 -8.3858486e-06 -1.0113393e-05 47 21.204065 21.201945 21.204065 0 0 0 2289502.3 2289044.4 2289456.5 8.1389548e-06 -7.1328807e-06 -1.1707174e-05 Loop time of 0.1659 on 1 procs for 10 steps with 512 atoms Pair time (%) = 0.163715 (98.6829) Neigh time (%) = 0 (0) Comm time (%) = 0.000379801 (0.228934) Outpt time (%) = 0.00167823 (1.01159) Other time (%) = 0.000127077 (0.0765986) Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225280 ave 225280 max 225280 min Histogram: 1 0 0 0 0 0 0 0 0 0 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 = 385.725 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 1.2782265e-05 -8.2784107e-06 -1.164883e-05 48 21.204065 21.201945 21.204065 0 0 4.2408131e-07 2399412.4 2398932.6 2399412.4 1.2881164e-05 -7.8749849e-06 -1.141759e-05 49 21.204065 21.201945 21.204065 0 0 8.4816261e-07 2399412.4 2398932.6 2399412.4 1.3132327e-05 -8.5857827e-06 219.84282 50 21.204065 21.201945 21.204065 0 0 1.2722439e-06 2399412.4 2398932.6 2399412.4 1.3429026e-05 -6.4875418e-06 439.68565 51 21.204065 21.201945 21.204065 0 0 1.6963252e-06 2399412.4 2398932.6 2399412.4 1.3087502e-05 -5.472218e-06 659.52848 52 21.204065 21.201945 21.204065 0 0 2.1204065e-06 2399412.4 2398932.6 2399412.4 1.331305e-05 -1.5510903e-07 879.37131 53 21.204065 21.201945 21.204065 0 0 2.5444878e-06 2399412.4 2398932.6 2399412.4 1.3029158e-05 1.0452072e-06 1099.2141 54 21.204065 21.201945 21.204065 0 0 2.9685691e-06 2399412.4 2398932.6 2399412.4 1.245497e-05 3.791633e-06 1319.057 55 21.204065 21.201945 21.204065 0 0 3.3926505e-06 2399412.4 2398932.6 2399412.4 1.2748824e-05 8.154608e-06 1538.8998 56 21.204065 21.201945 21.204065 0 0 3.8167318e-06 2399412.4 2398932.6 2399412.4 1.3488082e-05 1.0240753e-05 1758.7426 57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2915317e-05 1.3717899e-05 1978.5855 Loop time of 0.165923 on 1 procs for 10 steps with 512 atoms Pair time (%) = 0.163732 (98.6796) Neigh time (%) = 0 (0) Comm time (%) = 0.000390053 (0.235081) Outpt time (%) = 0.00167251 (1.008) Other time (%) = 0.000128269 (0.0773065) Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225280 ave 225280 max 225280 min Histogram: 1 0 0 0 0 0 0 0 0 0 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 = 386.183 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 1.2363897e-05 1.9987719e-05 2198.4283 58 21.204065 21.201945 21.204065 4.240389e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2859108e-05 1.9237788e-05 2198.4283 59 21.204065 21.201945 21.204065 8.480778e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 219.84283 -0.00012237462 2198.4283 60 21.204065 21.201945 21.204065 1.2721167e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 439.68565 -0.00026263658 2198.4283 61 21.204065 21.201945 21.204065 1.6961556e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 659.52847 -0.00040342648 2198.4283 62 21.204065 21.201945 21.204065 2.1201945e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 879.37129 -0.00054391257 2198.4283 63 21.204065 21.201945 21.204065 2.5442334e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1099.2141 -0.00068552355 2198.4283 64 21.204065 21.201945 21.204065 2.9682723e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1319.0569 -0.00082718719 2198.4283 65 21.204065 21.201945 21.204065 3.3923112e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1538.8998 -0.00096788602 2198.4283 66 21.204065 21.201945 21.204065 3.8163501e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1758.7426 -0.0011099011 2198.4283 67 21.204065 21.201945 21.204065 4.240389e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1978.5854 -0.0012526114 2198.4283 Loop time of 0.166279 on 1 procs for 10 steps with 512 atoms Pair time (%) = 0.164098 (98.6882) Neigh time (%) = 0 (0) Comm time (%) = 0.000380278 (0.228698) Outpt time (%) = 0.00167036 (1.00455) Other time (%) = 0.000130653 (0.0785748) Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225280 ave 225280 max 225280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225280 Ave neighs/atom = 440 Neighbor list builds = 0 Dangerous builds = 0