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 2 by 2 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 = 2.74109 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 0.72501347 -1.4500269 25.62 25.62 25.62 16816.568 1 0.99832002 -3.8339935 -3.8341225 -0.98125918 -2.8528633 0.72501464 -1.4500293 25.62 25.62 25.62 16816.568 2 0.99477246 -3.833995 -3.8341235 -0.98125151 -2.852872 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 Loop time of 0.288729 on 4 procs for 2 steps with 1296 atoms Pair time (%) = 0.0760593 (26.3428) Neigh time (%) = 0 (0) Comm time (%) = 0.0026266 (0.909709) Outpt time (%) = 0.000119209 (0.0412876) Other time (%) = 0.209924 (72.7062) 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 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 = 3.84723 Mbytes Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 2 0.99477246 -3.8448341 -3.8449626 -0.96674173 -2.8782209 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 3 0.99477246 -3.9331288 -3.9332573 -1.0570034 -2.8762539 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 4 0.99477246 -3.9562422 -3.9563707 -1.0812226 -2.8751481 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 5 0.99477246 -3.9717849 -3.9719134 -1.0973928 -2.8745206 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 6 0.99477246 -4.005532 -4.0056605 -1.1308301 -2.8748304 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 7 0.99477246 -4.0379349 -4.0380634 -1.1629468 -2.8751166 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 8 0.99477246 -4.0450011 -4.0451296 -1.1699445 -2.8751851 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 9 0.99477246 -4.0507571 -4.0508856 -1.1756297 -2.8752559 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 10 0.99477246 -4.0508564 -4.0509849 -1.1757284 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 11 0.99477246 -4.0508626 -4.0509911 -1.1757346 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 12 0.99477246 -4.0508634 -4.0509919 -1.1757354 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 13 0.99477246 -4.0508638 -4.0509923 -1.1757358 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 14 0.99477246 -4.050864 -4.0509925 -1.1757359 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 15 0.99477246 -4.0508641 -4.0509926 -1.175736 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 16 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 17 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568 Loop time of 10.4712 on 4 procs for 15 steps with 1296 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.84496260627 -4.05099260652 -4.05099260652 Force two-norm initial, final = 1.37252 563.015 Force max component initial, final = 0.0640139 27.8548 Final line search alpha, max atom move = 2.67479e-11 7.45058e-10 Iterations, force evaluations = 15 209 Pair time (%) = 10.2545 (97.9304) Neigh time (%) = 0.0078572 (0.0750361) Comm time (%) = 0.199412 (1.90438) Outpt time (%) = 0.00102431 (0.00978209) Other time (%) = 0.00842124 (0.0804226) 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: 202723 ave 202756 max 202676 min Histogram: 1 0 0 0 0 0 2 0 0 1 Total # of neighbors = 810892 Ave neighs/atom = 625.688 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 = 2.89911 Mbytes Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 17 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72253831 -1.4450766 25.62 25.62 25.62 16816.568 18 7.114323 -4.0761945 -4.0771134 -1.193343 -2.8837705 0.72253678 -1.4450736 25.62 25.62 25.62 16816.568 Loop time of 0.916048 on 4 procs for 1 steps with 1296 atoms Pair time (%) = 0.048351 (5.27821) Neigh time (%) = 0 (0) Comm time (%) = 0.00105679 (0.115364) Outpt time (%) = 6.78301e-05 (0.00740464) Other time (%) = 0.866573 (94.599) 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: 201748 ave 201757 max 201738 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 806990 Ave neighs/atom = 622.677 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 = 3.13614 Mbytes Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 18 25.62 25.62 25.62 0 0 0 1.0892038e+10 1.0740398e+10 1.0875654e+10 -4.1657231e+08 -3.2597027e+08 -5.6535359e+08 19 25.620256 25.62 25.62 0 0 0 1.0892038e+10 1.0740398e+10 1.0875654e+10 -4.1657231e+08 -3.2597027e+08 -5.6535359e+08 20 25.620512 25.62 25.62 0 0 0 1.0899141e+10 1.0744214e+10 1.0879445e+10 -4.1596453e+08 -3.2514097e+08 -5.6536201e+08 21 25.620769 25.62 25.62 0 0 0 1.0905142e+10 1.0749333e+10 1.0876328e+10 -4.1838332e+08 -3.2385645e+08 -5.647438e+08 22 25.621025 25.62 25.62 0 0 0 1.0912257e+10 1.0753166e+10 1.0880115e+10 -4.1779994e+08 -3.2302553e+08 -5.6475211e+08 23 25.621281 25.62 25.62 0 0 0 1.091957e+10 1.0751071e+10 1.0883695e+10 -4.1797662e+08 -3.1957194e+08 -5.6487162e+08 24 25.621537 25.62 25.62 0 0 0 1.0926732e+10 1.0754906e+10 1.088753e+10 -4.1740156e+08 -3.1875177e+08 -5.6487997e+08 25 25.621793 25.62 25.62 0 0 0 1.0933913e+10 1.0758761e+10 1.089136e+10 -4.1685111e+08 -3.1793127e+08 -5.6488831e+08 26 25.62205 25.62 25.62 0 0 0 1.0941091e+10 1.076262e+10 1.0895187e+10 -4.1629369e+08 -3.1711048e+08 -5.648966e+08 27 25.622306 25.62 25.62 0 0 0 1.0951052e+10 1.0766438e+10 1.0901765e+10 -4.1436443e+08 -3.1384011e+08 -5.6331163e+08 28 25.622562 25.62 25.62 0 0 0 1.0958258e+10 1.0770313e+10 1.0905604e+10 -4.1378011e+08 -3.1299797e+08 -5.6331987e+08 Loop time of 0.533324 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.514122 (96.3996) Neigh time (%) = 0 (0) Comm time (%) = 0.0099259 (1.86114) Outpt time (%) = 0.00880551 (1.65106) Other time (%) = 0.000470638 (0.0882462) 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: 201742 ave 201753 max 201731 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 806966 Ave neighs/atom = 622.659 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 = 3.6102 Mbytes Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 28 25.622562 25.62 25.62 0 0 0 1.0969108e+10 1.0776351e+10 1.0909416e+10 -4.1061488e+08 -3.1371645e+08 -5.6178712e+08 29 25.622562 25.62 25.620256 0 0 0 1.0969108e+10 1.0776351e+10 1.0909416e+10 -4.1061488e+08 -3.1371645e+08 -5.6178712e+08 30 25.622562 25.62 25.620512 0 0 0 1.097294e+10 1.0778748e+10 1.0915128e+10 -4.1060482e+08 -3.1282771e+08 -5.6130347e+08 31 25.622562 25.62 25.620769 0 0 0 1.0976638e+10 1.0781014e+10 1.0920933e+10 -4.1046071e+08 -3.1184877e+08 -5.609166e+08 32 25.622562 25.62 25.621025 0 0 0 1.0980462e+10 1.0783445e+10 1.092667e+10 -4.1045087e+08 -3.109589e+08 -5.6047379e+08 33 25.622562 25.62 25.621281 0 0 0 1.0984282e+10 1.0785872e+10 1.0932398e+10 -4.1044094e+08 -3.1006866e+08 -5.6003051e+08 34 25.622562 25.62 25.621537 0 0 0 1.0988097e+10 1.0788295e+10 1.0938118e+10 -4.1043093e+08 -3.0917807e+08 -5.5958676e+08 35 25.622562 25.62 25.621793 0 0 0 1.0989958e+10 1.0791836e+10 1.0946731e+10 -4.0903817e+08 -3.0956218e+08 -5.564663e+08 36 25.622562 25.62 25.62205 0 0 0 1.0993763e+10 1.0794313e+10 1.0952493e+10 -4.0902768e+08 -3.0867043e+08 -5.5595977e+08 37 25.622562 25.62 25.622306 0 0 0 1.0997796e+10 1.0800514e+10 1.0960626e+10 -4.1062706e+08 -3.0616288e+08 -5.5285248e+08 38 25.622562 25.62 25.622562 0 0 0 1.100159e+10 1.0803004e+10 1.0966391e+10 -4.106164e+08 -3.0527032e+08 -5.5232327e+08 Loop time of 0.534888 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.514322 (96.1551) Neigh time (%) = 0 (0) Comm time (%) = 0.010804 (2.01986) Outpt time (%) = 0.00927335 (1.7337) Other time (%) = 0.00048846 (0.0913201) 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: 201720 ave 201727 max 201712 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 806880 Ave neighs/atom = 622.593 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 = 4.08426 Mbytes Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 38 25.622562 25.62 25.622562 0 0 0 1.1005379e+10 1.0805491e+10 1.0972147e+10 -4.1060564e+08 -3.0437741e+08 -5.5179361e+08 39 25.622562 25.62 25.622562 0 0 5.1245124e-07 1.1005379e+10 1.0805491e+10 1.0972147e+10 -4.1060564e+08 -3.0437741e+08 -5.5179361e+08 40 25.622562 25.62 25.622562 0 0 1.0249025e-06 1.1005379e+10 1.0805492e+10 1.0972148e+10 -4.1060571e+08 -3.0437748e+08 -5.5178965e+08 41 25.622562 25.62 25.622562 0 0 1.5373537e-06 1.1005379e+10 1.0805493e+10 1.0972149e+10 -4.1060578e+08 -3.0437754e+08 -5.517857e+08 42 25.622562 25.62 25.622562 0 0 2.049805e-06 1.1005379e+10 1.0805494e+10 1.097215e+10 -4.1060584e+08 -3.0437761e+08 -5.5178174e+08 43 25.622562 25.62 25.622562 0 0 2.5622562e-06 1.1005379e+10 1.0805495e+10 1.0972151e+10 -4.1060591e+08 -3.0437767e+08 -5.5177778e+08 44 25.622562 25.62 25.622562 0 0 3.0747074e-06 1.1005379e+10 1.0805496e+10 1.0972152e+10 -4.1060598e+08 -3.0437774e+08 -5.5177383e+08 45 25.622562 25.62 25.622562 0 0 3.5871587e-06 1.1005379e+10 1.0805497e+10 1.0972153e+10 -4.1060605e+08 -3.043778e+08 -5.5176987e+08 46 25.622562 25.62 25.622562 0 0 4.0996099e-06 1.1005379e+10 1.0805499e+10 1.0972155e+10 -4.1060611e+08 -3.0437787e+08 -5.5176591e+08 47 25.622562 25.62 25.622562 0 0 4.6120612e-06 1.1005379e+10 1.08055e+10 1.0972156e+10 -4.1060618e+08 -3.0437793e+08 -5.5176196e+08 48 25.622562 25.62 25.622562 0 0 5.1245124e-06 1.1005379e+10 1.0805501e+10 1.0972157e+10 -4.1060625e+08 -3.04378e+08 -5.51758e+08 Loop time of 0.533103 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.513711 (96.3624) Neigh time (%) = 0 (0) Comm time (%) = 0.0100555 (1.88622) Outpt time (%) = 0.00887442 (1.66467) Other time (%) = 0.000462472 (0.086751) 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: 201700 ave 201709 max 201693 min Histogram: 1 1 0 0 0 1 0 0 0 1 Total # of neighbors = 806800 Ave neighs/atom = 622.531 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 = 4.55832 Mbytes Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 48 25.622562 25.62 25.622562 0 0 5.1245124e-06 1.1005379e+10 1.0805502e+10 1.0972158e+10 -4.1060631e+08 -3.0437806e+08 -5.5175405e+08 49 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 1.1005379e+10 1.0805502e+10 1.0972158e+10 -4.1060631e+08 -3.0437806e+08 -5.5175405e+08 50 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 1.100538e+10 1.0805503e+10 1.0972158e+10 -4.1059958e+08 -3.0437804e+08 -5.517541e+08 51 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 1.1005381e+10 1.0805504e+10 1.0972158e+10 -4.1059285e+08 -3.0437801e+08 -5.5175416e+08 52 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 1.1005383e+10 1.0805505e+10 1.0972158e+10 -4.1058612e+08 -3.0437798e+08 -5.5175422e+08 53 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 1.1005384e+10 1.0805507e+10 1.0972158e+10 -4.1057939e+08 -3.0437796e+08 -5.5175428e+08 54 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 1.1005385e+10 1.0805508e+10 1.0972158e+10 -4.1057266e+08 -3.0437793e+08 -5.5175434e+08 55 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 1.1005386e+10 1.0805509e+10 1.0972158e+10 -4.1056593e+08 -3.0437791e+08 -5.517544e+08 56 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 1.1005387e+10 1.080551e+10 1.0972158e+10 -4.1055919e+08 -3.0437788e+08 -5.5175446e+08 57 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 1.1005389e+10 1.0805512e+10 1.0972158e+10 -4.1055246e+08 -3.0437786e+08 -5.5175452e+08 58 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 1.100539e+10 1.0805513e+10 1.0972158e+10 -4.1054573e+08 -3.0437783e+08 -5.5175458e+08 Loop time of 0.543851 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.518498 (95.3382) Neigh time (%) = 0 (0) Comm time (%) = 0.014644 (2.69264) Outpt time (%) = 0.01017 (1.87001) Other time (%) = 0.000539184 (0.0991418) 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: 201700 ave 201709 max 201693 min Histogram: 1 1 0 0 0 1 0 0 0 1 Total # of neighbors = 806800 Ave neighs/atom = 622.531 Neighbor list builds = 0 Dangerous builds = 0