LAMMPS (20 Aug 2010) # Cu2O crystal, qeq on, minimizes, then calculates elastic constants units metal atom_style charge dimension 3 boundary p p p read_data data.Cu2O triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0) 1 by 1 by 1 processor grid 1296 atoms mass 1 63.5 mass 2 16.0 velocity all create 1.0 277387 pair_style comb pair_coeff * * ffield.comb Cu O neighbor 0.5 bin neigh_modify every 20 delay 0 check no timestep 0.00020 thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol thermo_modify norm yes thermo 1 fix 1 all nve fix 2 all qeq/comb 1 0.0001 dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz dump_modify 1 append yes element Cu O run 2 Memory usage per processor = 5.52723 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume 0 1 -3.829214 -3.8293431 -1.1478494 -2.6814937 25.62 25.62 25.62 16816.568 1 0.99910949 -3.8288107 -3.8289397 -0.98919398 -2.8397458 25.62 25.62 25.62 16816.568 2 0.99716052 -3.8288117 -3.8289405 -0.98918925 -2.8397512 25.62 25.62 25.62 16816.568 Loop time of 1.06923 on 1 procs for 2 steps with 1296 atoms Pair time (%) = 0.313538 (29.3238) Neigh time (%) = 0 (0) Comm time (%) = 0.000249863 (0.0233685) Outpt time (%) = 0.0164599 (1.53942) Other time (%) = 0.73898 (69.1134) Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810432 Ave neighs/atom = 625.333 Neighbor list builds = 0 Dangerous builds = 0 thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol thermo_modify norm yes thermo 1 unfix 1 fix 1 all box/relax aniso 0.0 vmax 0.001 minimize 1.0e-14 1.0e-20 1000 10000 Memory usage per processor = 6.5657 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume 2 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568 3 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568 Loop time of 2.25395 on 1 procs for 1 steps with 1296 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.83543488693 -3.83543488693 -3.83543488693 Force two-norm initial, final = 23.8394 23.8394 Force max component initial, final = 13.7501 13.7501 Final line search alpha, max atom move = 1.77556e-08 2.44141e-07 Iterations, force evaluations = 1 13 Pair time (%) = 2.23947 (99.3578) Neigh time (%) = 0 (0) Comm time (%) = 0.00154233 (0.0684279) Outpt time (%) = 0 (0) Other time (%) = 0.0129333 (0.573804) Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810432 Ave neighs/atom = 625.333 Neighbor list builds = 0 Dangerous builds = 0 min_modify dmax 0.2 line quadratic thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol thermo_modify norm yes thermo 1 unfix 1 fix 1 all nve run 1 Memory usage per processor = 5.53152 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume 3 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568 4 0.99496464 -3.8321571 -3.8322856 -0.99348579 -2.8387999 25.62 25.62 25.62 16816.568 Loop time of 0.483416 on 1 procs for 1 steps with 1296 atoms Pair time (%) = 0.158201 (32.7257) Neigh time (%) = 0 (0) Comm time (%) = 0.000115871 (0.0239693) Outpt time (%) = 0.00830197 (1.71736) Other time (%) = 0.316797 (65.533) Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810432 Ave neighs/atom = 625.333 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 unfix 2 undump 1 ### 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] run 10 Memory usage per processor = 5.53225 Mbytes Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 4 25.62 25.62 25.62 0 0 0 -21726041 -21723954 -21725372 -83549.539 -87604.182 -73307.259 5 25.620256 25.62 25.62 0 0 0 -21726041 -21723954 -21725372 -83549.539 -87604.182 -73307.259 6 25.620512 25.62 25.62 0 0 0 -21482181 -21660885 -21662304 -83548.124 -87602.629 -73302.267 7 25.620769 25.62 25.62 0 0 0 -21238323 -21597822 -21599240 -83546.708 -87601.076 -73297.276 8 25.621025 25.62 25.62 0 0 0 -20994465 -21534763 -21536182 -83545.293 -87599.524 -73292.284 9 25.621281 25.62 25.62 0 0 0 -20750609 -21471710 -21473129 -83543.878 -87597.971 -73287.293 10 25.621537 25.62 25.62 0 0 0 -20506753 -21408662 -21410080 -83542.462 -87596.419 -73282.303 11 25.621793 25.62 25.62 0 0 0 -20262899 -21345619 -21347037 -83541.046 -87594.868 -73277.312 12 25.62205 25.62 25.62 0 0 0 -20019045 -21282580 -21283999 -83539.631 -87593.316 -73272.322 13 25.622306 25.62 25.62 0 0 0 -19775193 -21219547 -21220966 -83538.215 -87591.764 -73267.332 14 25.622562 25.62 25.62 0 0 0 -19531341 -21156519 -21157938 -83536.8 -87590.211 -73262.342 Loop time of 1.71503 on 1 procs for 10 steps with 1296 atoms Pair time (%) = 1.70735 (99.5524) Neigh time (%) = 0 (0) Comm time (%) = 0.00122905 (0.0716634) Outpt time (%) = 0.00573516 (0.334406) Other time (%) = 0.000711918 (0.0415105) Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810432 Ave neighs/atom = 625.333 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 = 6.04934 Mbytes Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 14 25.622562 25.62 25.62 0 0 0 -19287491 -21093496 -21094915 -83535.385 -87588.659 -73257.353 15 25.622562 25.62 25.620256 0 0 0 -19287491 -21093496 -21094915 -83535.385 -87588.659 -73257.353 16 25.622562 25.62 25.620512 0 0 0 -19224467 -21030439 -20851099 -83529.627 -87587.105 -73256.13 17 25.622562 25.62 25.620769 0 0 0 -19161448 -20967388 -20607285 -83523.869 -87585.551 -73254.908 18 25.622562 25.62 25.621025 0 0 0 -19098433 -20904341 -20363471 -83518.112 -87583.996 -73253.685 19 25.622562 25.62 25.621281 0 0 0 -19035424 -20841299 -20119659 -83512.355 -87582.442 -73252.462 20 25.622562 25.62 25.621537 0 0 0 -18972420 -20778263 -19875848 -83506.599 -87580.887 -73251.24 21 25.622562 25.62 25.621793 0 0 0 -18909421 -20715231 -19632037 -83500.844 -87579.333 -73250.017 22 25.622562 25.62 25.62205 0 0 0 -18846427 -20652205 -19388228 -83495.088 -87577.778 -73248.794 23 25.622562 25.62 25.622306 0 0 0 -18783438 -20589183 -19144420 -83489.334 -87576.223 -73247.571 24 25.622562 25.62 25.622562 0 0 0 -18720454 -20526167 -18900613 -83483.579 -87574.668 -73246.348 Loop time of 1.71457 on 1 procs for 10 steps with 1296 atoms Pair time (%) = 1.70702 (99.5597) Neigh time (%) = 0 (0) Comm time (%) = 0.00125837 (0.073393) Outpt time (%) = 0.00560689 (0.327015) Other time (%) = 0.0006845 (0.0399226) Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810432 Ave neighs/atom = 625.333 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 = 6.56643 Mbytes Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 24 25.622562 25.62 25.622562 0 0 0 -18657475 -20463156 -18656806 -83477.825 -87573.114 -73245.125 25 25.622562 25.62 25.622562 0 0 5.1245124e-07 -18657475 -20463156 -18656806 -83477.825 -87573.114 -73245.125 26 25.622562 25.62 25.622562 0 0 1.0249025e-06 -18657475 -20463156 -18656806 -83477.821 -87573.108 -73010.392 27 25.622562 25.62 25.622562 0 0 1.5373537e-06 -18657475 -20463156 -18656806 -83477.816 -87573.103 -72775.659 28 25.622562 25.62 25.622562 0 0 2.049805e-06 -18657475 -20463156 -18656806 -83477.812 -87573.097 -72540.926 29 25.622562 25.62 25.622562 0 0 2.5622562e-06 -18657475 -20463156 -18656806 -83477.808 -87573.092 -72306.193 30 25.622562 25.62 25.622562 0 0 3.0747074e-06 -18657475 -20463156 -18656806 -83477.804 -87573.086 -72071.46 31 25.622562 25.62 25.622562 0 0 3.5871587e-06 -18657475 -20463156 -18656806 -83477.8 -87573.08 -71836.727 32 25.622562 25.62 25.622562 0 0 4.0996099e-06 -18657475 -20463156 -18656806 -83477.795 -87573.075 -71601.994 33 25.622562 25.62 25.622562 0 0 4.6120612e-06 -18657475 -20463156 -18656806 -83477.791 -87573.069 -71367.261 34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.787 -87573.064 -71132.528 Loop time of 1.71546 on 1 procs for 10 steps with 1296 atoms Pair time (%) = 1.70773 (99.5491) Neigh time (%) = 0 (0) Comm time (%) = 0.00118756 (0.0692271) Outpt time (%) = 0.00583315 (0.340034) Other time (%) = 0.000713587 (0.0415974) Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810432 Ave neighs/atom = 625.333 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 = 7.08352 Mbytes Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.783 -87573.058 -70897.795 35 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.783 -87573.058 -70897.795 36 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -83243.086 -87573.055 -70897.789 37 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -83008.389 -87573.052 -70897.783 38 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82773.692 -87573.048 -70897.777 39 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82538.995 -87573.045 -70897.771 40 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82304.298 -87573.042 -70897.765 41 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82069.601 -87573.039 -70897.759 42 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81834.904 -87573.035 -70897.753 43 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81600.207 -87573.032 -70897.747 44 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81365.51 -87573.029 -70897.741 Loop time of 1.71539 on 1 procs for 10 steps with 1296 atoms Pair time (%) = 1.70771 (99.5524) Neigh time (%) = 0 (0) Comm time (%) = 0.00123024 (0.0717178) Outpt time (%) = 0.00571179 (0.332973) Other time (%) = 0.000736237 (0.0429195) Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810432 Ave neighs/atom = 625.333 Neighbor list builds = 0 Dangerous builds = 0