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 2 by 2 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 = 2.89174 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 0.99856549 -3.8247839 -3.8249129 -0.98856777 -2.8363451 25.62 25.62 25.62 16816.568 2 0.99567536 -3.8247849 -3.8249135 -0.98856242 -2.8363511 25.62 25.62 25.62 16816.568 Loop time of 0.283128 on 4 procs for 2 steps with 1296 atoms Pair time (%) = 0.0761476 (26.8951) Neigh time (%) = 0 (0) Comm time (%) = 0.00257343 (0.908929) Outpt time (%) = 0.017866 (6.31021) Other time (%) = 0.186541 (65.8857) Nlocal: 324 ave 324 max 324 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 4943 ave 4943 max 4943 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 202608 max 202608 min Histogram: 4 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 = 3.83986 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume 2 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568 3 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568 Loop time of 0.582395 on 4 procs for 1 steps with 1296 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.83526822048 -3.83526822048 -3.83526822048 Force two-norm initial, final = 24.0512 24.0512 Force max component initial, final = 13.892 13.892 Final line search alpha, max atom move = 1.75742e-08 2.44141e-07 Iterations, force evaluations = 1 13 Pair time (%) = 0.543527 (93.3262) Neigh time (%) = 0 (0) Comm time (%) = 0.0210947 (3.62207) Outpt time (%) = 0 (0) Other time (%) = 0.0177733 (3.05175) Nlocal: 324 ave 331 max 321 min Histogram: 1 2 0 0 0 0 0 0 0 1 Nghost: 4943 ave 4946 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 207074 max 200694 min Histogram: 1 2 0 0 0 0 0 0 0 1 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 = 2.89244 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume 3 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568 4 0.99345143 -3.8298017 -3.82993 -0.99430003 -2.83563 25.62 25.62 25.62 16816.568 Loop time of 0.131975 on 4 procs for 1 steps with 1296 atoms Pair time (%) = 0.0390449 (29.5852) Neigh time (%) = 0 (0) Comm time (%) = 0.0017758 (1.34556) Outpt time (%) = 0.00901824 (6.83332) Other time (%) = 0.0821356 (62.2359) Nlocal: 324 ave 331 max 321 min Histogram: 1 2 0 0 0 0 0 0 0 1 Nghost: 4943 ave 4946 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 207074 max 200694 min Histogram: 1 2 0 0 0 0 0 0 0 1 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 = 2.97812 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 -21746646 -21740667 -21741827 -70786.767 -93074.742 -74160.519 5 25.620256 25.62 25.62 0 0 0 -21746646 -21740667 -21741827 -70786.767 -93074.742 -74160.519 6 25.620512 25.62 25.62 0 0 0 -21502725 -21677635 -21678795 -70785.42 -93073.091 -74155.594 7 25.620769 25.62 25.62 0 0 0 -21258805 -21614609 -21615768 -70784.073 -93071.441 -74150.67 8 25.621025 25.62 25.62 0 0 0 -21014886 -21551587 -21552747 -70782.726 -93069.792 -74145.746 9 25.621281 25.62 25.62 0 0 0 -20770968 -21488571 -21489730 -70781.379 -93068.143 -74140.823 10 25.621537 25.62 25.62 0 0 0 -20527050 -21425559 -21426719 -70780.032 -93066.493 -74135.901 11 25.621793 25.62 25.62 0 0 0 -20283134 -21362553 -21363712 -70778.685 -93064.844 -74130.978 12 25.62205 25.62 25.62 0 0 0 -20039219 -21299551 -21300711 -70777.338 -93063.196 -74126.055 13 25.622306 25.62 25.62 0 0 0 -19795305 -21236555 -21237715 -70775.991 -93061.546 -74121.133 14 25.622562 25.62 25.62 0 0 0 -19551392 -21173564 -21174723 -70774.644 -93059.897 -74116.211 Loop time of 0.454987 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.417214 (91.6981) Neigh time (%) = 0 (0) Comm time (%) = 0.0204811 (4.50146) Outpt time (%) = 0.0166161 (3.652) Other time (%) = 0.000675619 (0.148492) Nlocal: 324 ave 331 max 321 min Histogram: 1 2 0 0 0 0 0 0 0 1 Nghost: 4943 ave 4946 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 207074 max 200694 min Histogram: 1 2 0 0 0 0 0 0 0 1 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 = 3.45218 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 -19307480 -21110577 -21111737 -70773.297 -93058.247 -74111.289 15 25.622562 25.62 25.620256 0 0 0 -19307480 -21110577 -21111737 -70773.297 -93058.247 -74111.289 16 25.622562 25.62 25.620512 0 0 0 -19244493 -21047558 -20867860 -70767.49 -93056.598 -74110.079 17 25.622562 25.62 25.620769 0 0 0 -19181510 -20984543 -20623984 -70761.684 -93054.948 -74108.869 18 25.622562 25.62 25.621025 0 0 0 -19118533 -20921533 -20380109 -70755.878 -93053.298 -74107.659 19 25.622562 25.62 25.621281 0 0 0 -19055560 -20858528 -20136235 -70750.072 -93051.649 -74106.449 20 25.622562 25.62 25.621537 0 0 0 -18992593 -20795528 -19892363 -70744.267 -93049.999 -74105.239 21 25.622562 25.62 25.621793 0 0 0 -18929631 -20732534 -19648491 -70738.463 -93048.348 -74104.029 22 25.622562 25.62 25.62205 0 0 0 -18866674 -20669544 -19404620 -70732.659 -93046.698 -74102.819 23 25.622562 25.62 25.622306 0 0 0 -18803721 -20606559 -19160750 -70726.855 -93045.048 -74101.609 24 25.622562 25.62 25.622562 0 0 0 -18740774 -20543580 -18916881 -70721.052 -93043.398 -74100.398 Loop time of 0.45449 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.417112 (91.7759) Neigh time (%) = 0 (0) Comm time (%) = 0.0202234 (4.44969) Outpt time (%) = 0.0165236 (3.63564) Other time (%) = 0.000630558 (0.13874) Nlocal: 324 ave 331 max 321 min Histogram: 1 2 0 0 0 0 0 0 0 1 Nghost: 4943 ave 4946 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 207074 max 200694 min Histogram: 1 2 0 0 0 0 0 0 0 1 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 = 3.92624 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 -18677832 -20480605 -18673014 -70715.249 -93041.748 -74099.188 25 25.622562 25.62 25.622562 0 0 5.1245124e-07 -18677832 -20480605 -18673014 -70715.249 -93041.748 -74099.188 26 25.622562 25.62 25.622562 0 0 1.0249025e-06 -18677832 -20480605 -18673014 -70715.244 -93041.743 -73864.49 27 25.622562 25.62 25.622562 0 0 1.5373537e-06 -18677832 -20480605 -18673014 -70715.24 -93041.738 -73629.792 28 25.622562 25.62 25.622562 0 0 2.049805e-06 -18677832 -20480605 -18673014 -70715.235 -93041.733 -73395.093 29 25.622562 25.62 25.622562 0 0 2.5622562e-06 -18677832 -20480605 -18673014 -70715.231 -93041.728 -73160.395 30 25.622562 25.62 25.622562 0 0 3.0747074e-06 -18677832 -20480605 -18673014 -70715.226 -93041.723 -72925.696 31 25.622562 25.62 25.622562 0 0 3.5871587e-06 -18677832 -20480605 -18673014 -70715.222 -93041.718 -72690.998 32 25.622562 25.62 25.622562 0 0 4.0996099e-06 -18677832 -20480605 -18673014 -70715.217 -93041.713 -72456.3 33 25.622562 25.62 25.622562 0 0 4.6120612e-06 -18677832 -20480605 -18673014 -70715.213 -93041.708 -72221.601 34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18677832 -20480605 -18673014 -70715.208 -93041.702 -71986.903 Loop time of 0.453631 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.416858 (91.8936) Neigh time (%) = 0 (0) Comm time (%) = 0.020052 (4.42033) Outpt time (%) = 0.0161096 (3.55125) Other time (%) = 0.000611365 (0.134771) Nlocal: 324 ave 331 max 321 min Histogram: 1 2 0 0 0 0 0 0 0 1 Nghost: 4943 ave 4946 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 207074 max 200694 min Histogram: 1 2 0 0 0 0 0 0 0 1 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 = 4.4003 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 -18677832 -20480605 -18673014 -70715.204 -93041.697 -71752.205 35 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 -18677832 -20480605 -18673014 -70715.204 -93041.697 -71752.205 36 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70480.541 -93041.694 -71752.198 37 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70245.879 -93041.691 -71752.192 38 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70011.217 -93041.688 -71752.186 39 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69776.555 -93041.684 -71752.179 40 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69541.892 -93041.681 -71752.173 41 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69307.23 -93041.678 -71752.166 42 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69072.568 -93041.675 -71752.16 43 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -68837.906 -93041.671 -71752.154 44 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -68603.243 -93041.668 -71752.147 Loop time of 0.454455 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.416851 (91.7254) Neigh time (%) = 0 (0) Comm time (%) = 0.0202795 (4.46238) Outpt time (%) = 0.0167049 (3.6758) Other time (%) = 0.000620067 (0.136442) Nlocal: 324 ave 331 max 321 min Histogram: 1 2 0 0 0 0 0 0 0 1 Nghost: 4943 ave 4946 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 207074 max 200694 min Histogram: 1 2 0 0 0 0 0 0 0 1 Total # of neighbors = 810432 Ave neighs/atom = 625.333 Neighbor list builds = 0 Dangerous builds = 0