LAMMPS (10 Sep 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 63.54 group type1 type 1 864 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 mass 2 16.00 group type2 type 2 432 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 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 c_q1 c_q2 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 element Cu O run 2 Memory usage per processor = 5.26942 Mbytes Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7242049 -1.4484098 25.62 25.62 25.62 16816.568 1 0.99888603 -3.8382346 -3.8383636 -0.98190731 -2.8564563 0.72420559 -1.4484112 25.62 25.62 25.62 16816.568 2 0.99630818 -3.8382357 -3.8383643 -0.98190247 -2.8564619 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 Loop time of 1.04129 on 1 procs for 2 steps with 1296 atoms Pair time (%) = 0.308429 (29.62) Neigh time (%) = 0 (0) Comm time (%) = 0.000235796 (0.0226447) Outpt time (%) = 0.000169039 (0.0162337) Other time (%) = 0.732451 (70.3411) 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 fix 1 all box/relax aniso 0.0 vmax 0.001 minimize 1.0e-14 1.0e-20 1000 10000 Memory usage per processor = 6.48025 Mbytes Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 2 0.99630818 -3.8450156 -3.8451443 -0.9730989 -2.8720454 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 3 0.99630818 -3.8800808 -3.8802095 -1.009222 -2.8709874 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 4 0.99630818 -3.9076186 -3.9077472 -1.0380719 -2.8696753 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 5 0.99630818 -3.9081376 -3.9082662 -1.03864 -2.8696263 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 6 0.99630818 -3.9588906 -3.9590193 -1.0895472 -2.8694721 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 7 0.99630818 -3.9852886 -3.9854173 -1.1157617 -2.8696557 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 8 0.99630818 -4.0129842 -4.0131129 -1.1432475 -2.8698654 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 9 0.99630818 -4.0231145 -4.0232432 -1.1532877 -2.8699555 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 10 0.99630818 -4.02791 -4.0280386 -1.1579973 -2.8700413 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 11 0.99630818 -4.0280518 -4.0281805 -1.1581379 -2.8700426 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 12 0.99630818 -4.0280695 -4.0281982 -1.1581554 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 13 0.99630818 -4.0280717 -4.0282004 -1.1581576 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 14 0.99630818 -4.0280723 -4.0282009 -1.1581582 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 15 0.99630818 -4.0280725 -4.0282012 -1.1581584 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 16 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 17 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 18 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568 Loop time of 37.9121 on 1 procs for 16 steps with 1296 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.84514426755 -4.0282012744 -4.0282012744 Force two-norm initial, final = 1.12566 354.59 Force max component initial, final = 0.0680542 30.8647 Final line search alpha, max atom move = 9.65579e-11 2.98023e-09 Iterations, force evaluations = 16 199 Pair time (%) = 37.8379 (99.8042) Neigh time (%) = 0.032963 (0.086946) Comm time (%) = 0.0252068 (0.0664875) Outpt time (%) = 0.00140023 (0.00369337) Other time (%) = 0.0146463 (0.0386323) 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: 813704 ave 813704 max 813704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813704 Ave neighs/atom = 627.858 Neighbor list builds = 1 Dangerous builds = 0 min_modify dmax 0.2 line quadratic unfix 1 fix 1 all nve run 1 Memory usage per processor = 5.44607 Mbytes Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 18 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.7227212 -1.4454424 25.62 25.62 25.62 16816.568 19 3.8686309 -4.0477327 -4.0482323 -1.1694679 -2.8787644 0.7227191 -1.4454382 25.62 25.62 25.62 16816.568 Loop time of 3.32369 on 1 procs for 1 steps with 1296 atoms Pair time (%) = 0.185674 (5.58639) Neigh time (%) = 0 (0) Comm time (%) = 0.000119925 (0.00360818) Outpt time (%) = 8.89301e-05 (0.00267565) Other time (%) = 3.1378 (94.4073) 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: 808094 ave 808094 max 808094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808094 Ave neighs/atom = 623.529 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 = 5.70462 Mbytes Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 19 25.62 25.62 25.62 0 0 0 5.0666204e+09 5.0596081e+09 4.9004674e+09 70595224 2.1842647e+08 -51704876 20 25.620256 25.62 25.62 0 0 0 5.0666204e+09 5.0596081e+09 4.9004674e+09 70595224 2.1842647e+08 -51704876 21 25.620512 25.62 25.62 0 0 0 5.0780322e+09 5.0657961e+09 4.9042523e+09 73543388 2.19697e+08 -51657489 22 25.620769 25.62 25.62 0 0 0 5.0867017e+09 5.0699044e+09 4.9085171e+09 73681093 2.1987911e+08 -51575002 23 25.621025 25.62 25.62 0 0 0 5.1007956e+09 5.0730797e+09 4.917979e+09 74625394 2.1990999e+08 -50968364 24 25.621281 25.62 25.62 0 0 0 5.1115237e+09 5.0804205e+09 4.921687e+09 72227560 2.1967279e+08 -49677726 25 25.621537 25.62 25.62 0 0 0 5.1222978e+09 5.0841077e+09 4.9295132e+09 72428285 2.2246503e+08 -48679354 26 25.621793 25.62 25.62 0 0 0 5.131065e+09 5.0882489e+09 4.9338417e+09 72567373 2.2267631e+08 -48597535 27 25.62205 25.62 25.62 0 0 0 5.1398641e+09 5.0923974e+09 4.9381968e+09 72716382 2.2291438e+08 -48515500 28 25.622306 25.62 25.62 0 0 0 5.1486593e+09 5.0965439e+09 4.94255e+09 72865335 2.231522e+08 -48433473 29 25.622562 25.62 25.62 0 0 0 5.1611528e+09 5.1021483e+09 4.9506026e+09 74561057 2.2611605e+08 -49311369 Loop time of 1.98776 on 1 procs for 10 steps with 1296 atoms Pair time (%) = 1.9797 (99.5944) Neigh time (%) = 0 (0) Comm time (%) = 0.00143671 (0.0722779) Outpt time (%) = 0.00591993 (0.297819) Other time (%) = 0.000705719 (0.0355032) 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: 808096 ave 808096 max 808096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808096 Ave neighs/atom = 623.531 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 = 6.22171 Mbytes Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 29 25.622562 25.62 25.62 0 0 0 5.1783195e+09 5.108791e+09 4.9557997e+09 76269792 2.2951385e+08 -47585877 30 25.622562 25.62 25.620256 0 0 0 5.1783195e+09 5.108791e+09 4.9557997e+09 76269792 2.2951385e+08 -47585877 31 25.622562 25.62 25.620512 0 0 0 5.1827063e+09 5.1132167e+09 4.9648583e+09 76348295 2.2981035e+08 -47753595 32 25.622562 25.62 25.620769 0 0 0 5.1906649e+09 5.117301e+09 4.9759087e+09 77445090 2.3266946e+08 -47805242 33 25.622562 25.62 25.621025 0 0 0 5.1950697e+09 5.1217204e+09 4.9849787e+09 77523410 2.3298697e+08 -47973070 34 25.622562 25.62 25.621281 0 0 0 5.1994282e+09 5.1291004e+09 4.9955943e+09 78728326 2.3340377e+08 -44949154 35 25.622562 25.62 25.621537 0 0 0 5.2027588e+09 5.1351349e+09 5.008031e+09 79191566 2.3449321e+08 -42492445 36 25.622562 25.62 25.621793 0 0 0 5.2063986e+09 5.141326e+09 5.0203298e+09 80974138 2.3486088e+08 -40118551 37 25.622562 25.62 25.62205 0 0 0 5.2107897e+09 5.1458037e+09 5.0294446e+09 81052088 2.3517629e+08 -40223266 38 25.622562 25.62 25.622306 0 0 0 5.215179e+09 5.1502796e+09 5.0385556e+09 81130053 2.3549144e+08 -40328037 39 25.622562 25.62 25.622562 0 0 0 5.2195663e+09 5.1547616e+09 5.0476704e+09 81208088 2.3580644e+08 -40425131 Loop time of 1.98733 on 1 procs for 10 steps with 1296 atoms Pair time (%) = 1.97943 (99.6024) Neigh time (%) = 0 (0) Comm time (%) = 0.00135946 (0.0684064) Outpt time (%) = 0.00583458 (0.293588) Other time (%) = 0.00070858 (0.0356548) 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: 808038 ave 808038 max 808038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808038 Ave neighs/atom = 623.486 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 = 6.7388 Mbytes Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 39 25.622562 25.62 25.622562 0 0 0 5.2269932e+09 5.1625599e+09 5.0651692e+09 81986444 2.3600476e+08 -39437851 40 25.622562 25.62 25.622562 0 0 5.1245124e-07 5.2269932e+09 5.1625599e+09 5.0651692e+09 81986444 2.3600476e+08 -39437851 41 25.622562 25.62 25.622562 0 0 1.0249025e-06 5.2269934e+09 5.1625597e+09 5.065169e+09 81986459 2.3600475e+08 -39428577 42 25.622562 25.62 25.622562 0 0 1.5373537e-06 5.2269936e+09 5.1625596e+09 5.0651688e+09 81986473 2.3600475e+08 -39419303 43 25.622562 25.62 25.622562 0 0 2.049805e-06 5.2269937e+09 5.1625594e+09 5.0651687e+09 81986488 2.3600475e+08 -39410030 44 25.622562 25.62 25.622562 0 0 2.5622562e-06 5.2269939e+09 5.1625592e+09 5.0651685e+09 81986502 2.3600474e+08 -39400756 45 25.622562 25.62 25.622562 0 0 3.0747074e-06 5.226994e+09 5.1625591e+09 5.0651684e+09 81986516 2.3600474e+08 -39391482 46 25.622562 25.62 25.622562 0 0 3.5871587e-06 5.2269942e+09 5.1625589e+09 5.0651682e+09 81986531 2.3600473e+08 -39382208 47 25.622562 25.62 25.622562 0 0 4.0996099e-06 5.2269944e+09 5.1625588e+09 5.0651681e+09 81986545 2.3600473e+08 -39372935 48 25.622562 25.62 25.622562 0 0 4.6120612e-06 5.2269945e+09 5.1625586e+09 5.0651679e+09 81986560 2.3600472e+08 -39363661 49 25.622562 25.62 25.622562 0 0 5.1245124e-06 5.2269947e+09 5.1625584e+09 5.0651678e+09 81986574 2.3600472e+08 -39354387 Loop time of 1.99046 on 1 procs for 10 steps with 1296 atoms Pair time (%) = 1.98252 (99.6007) Neigh time (%) = 0 (0) Comm time (%) = 0.0013299 (0.0668135) Outpt time (%) = 0.00590801 (0.296816) Other time (%) = 0.000709057 (0.0356227) 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: 807960 ave 807960 max 807960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807960 Ave neighs/atom = 623.426 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 = 7.25589 Mbytes Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 49 25.622562 25.62 25.622562 0 0 5.1245124e-06 5.2269948e+09 5.1625583e+09 5.0651676e+09 81986588 2.3600471e+08 -39345113 50 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 5.2269948e+09 5.1625583e+09 5.0651676e+09 81986588 2.3600471e+08 -39345113 51 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 5.2269951e+09 5.1625586e+09 5.0651678e+09 81995085 2.3600472e+08 -39345103 52 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 5.2269954e+09 5.1625589e+09 5.065168e+09 82003582 2.3600473e+08 -39345092 53 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 5.2269957e+09 5.1625592e+09 5.0651681e+09 82012078 2.3600474e+08 -39345082 54 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 5.226996e+09 5.1625595e+09 5.0651683e+09 82020575 2.3600475e+08 -39345071 55 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 5.2269963e+09 5.1625598e+09 5.0651684e+09 82029071 2.3600475e+08 -39345060 56 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 5.2269965e+09 5.1625601e+09 5.0651686e+09 82037568 2.3600476e+08 -39345050 57 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 5.2269968e+09 5.1625604e+09 5.0651688e+09 82046065 2.3600477e+08 -39345039 58 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 5.2269971e+09 5.1625607e+09 5.0651689e+09 82054561 2.3600478e+08 -39345029 59 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 5.2269974e+09 5.1625611e+09 5.0651691e+09 82063058 2.3600479e+08 -39345018 Loop time of 1.99195 on 1 procs for 10 steps with 1296 atoms Pair time (%) = 1.98385 (99.5936) Neigh time (%) = 0 (0) Comm time (%) = 0.00137019 (0.0687866) Outpt time (%) = 0.00599909 (0.301167) Other time (%) = 0.000725985 (0.036446) 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: 807960 ave 807960 max 807960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807960 Ave neighs/atom = 623.426 Neighbor list builds = 0 Dangerous builds = 0