LAMMPS (27 Mar 2011) # 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 = 2.98849 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 0.7250204 -1.4500408 25.62 25.62 25.62 16816.568 1 0.99832063 -3.8339963 -3.8341252 -0.98121146 -2.8529137 0.72501959 -1.4500392 25.62 25.62 25.62 16816.568 2 0.99477315 -3.8339968 -3.8341253 -0.98121736 -2.8529079 0.72501849 -1.450037 25.62 25.62 25.62 16816.568 Loop time of 0.649422 on 4 procs for 2 steps with 1296 atoms Pair time (%) = 0.0756464 (11.6483) Neigh time (%) = 0 (0) Comm time (%) = 0.00136131 (0.209619) Outpt time (%) = 0.000139356 (0.0214584) Other time (%) = 0.572275 (88.1207) 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 WARNING: Resetting reneighboring criteria during minimization Memory usage per processor = 4.17364 Mbytes Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 2 0.99477315 -3.8448334 -3.8449619 -0.96671781 -2.8782441 0.72501849 -1.450037 25.62 25.62 25.62 16816.568 3 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.72501849 -1.450037 25.594519 25.594381 25.59438 16766.261 4 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.72501849 -1.450037 25.594519 25.594381 25.59438 16766.261 Loop time of 0.600445 on 4 procs for 2 steps with 1296 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.8449619337 -3.84498261759 -3.84498261759 Force two-norm initial, final = 13.89 26.1585 Force max component initial, final = 7.99462 15.1024 Final line search alpha, max atom move = 1.61657e-08 2.44141e-07 Iterations, force evaluations = 2 14 Pair time (%) = 0.58064 (96.7016) Neigh time (%) = 0 (0) Comm time (%) = 0.0166085 (2.76603) Outpt time (%) = 5.75781e-05 (0.00958924) Other time (%) = 0.00313872 (0.522733) 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 unfix 1 fix 1 all nve run 1 Memory usage per processor = 3.14651 Mbytes Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume 4 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.7219669 -1.4439338 25.594519 25.594381 25.59438 16766.261 5 0.99149942 -3.839274 -3.839402 -0.9840769 -2.8553251 0.72196775 -1.4439355 25.594519 25.594381 25.59438 16766.261 Loop time of 0.308691 on 4 procs for 1 steps with 1296 atoms Pair time (%) = 0.038758 (12.5556) Neigh time (%) = 0 (0) Comm time (%) = 0.00141472 (0.458295) Outpt time (%) = 7.1466e-05 (0.0231513) Other time (%) = 0.268447 (86.963) Nlocal: 324 ave 333 max 320 min Histogram: 2 0 1 0 0 0 0 0 0 1 Nghost: 4943 ave 4947 max 4934 min Histogram: 1 0 0 0 0 0 0 1 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 208350 max 200056 min Histogram: 2 0 1 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] WARNING: New thermo_style command, previous thermo_modify settings will be lost run 10 Memory usage per processor = 3.38354 Mbytes Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] 5 25.594519 25.594381 25.59438 0 0 0 -23724673 -23883860 -23885828 -18837.532 -68466.96 -61872.751 6 25.594775 25.594381 25.59438 0 0 0 -23724673 -23883860 -23885828 -18837.532 -68466.96 -61872.751 7 25.595031 25.594381 25.59438 0 0 0 -23395545 -23862932 -23864900 -18836.656 -68465.521 -61867.388 8 25.595287 25.594381 25.59438 0 0 0 -23066417 -23842010 -23843978 -18835.782 -68464.082 -61862.025 9 25.595543 25.594381 25.59438 0 0 0 -22737289 -23821093 -23823061 -18834.907 -68462.645 -61856.662 10 25.595799 25.594381 25.59438 0 0 0 -22408162 -23800182 -23802150 -18834.033 -68461.207 -61851.299 11 25.596055 25.594381 25.59438 0 0 0 -22079034 -23779276 -23781244 -18833.16 -68459.769 -61845.937 12 25.596311 25.594381 25.59438 0 0 0 -21749907 -23758375 -23760343 -18832.287 -68458.331 -61840.575 13 25.596567 25.594381 25.59438 0 0 0 -21420780 -23737480 -23739449 -18831.414 -68456.893 -61835.213 14 25.596822 25.594381 25.59438 0 0 0 -21091653 -23716591 -23718559 -18830.541 -68455.455 -61829.852 15 25.597078 25.594381 25.59438 0 0 0 -20762526 -23695707 -23697675 -18829.669 -68454.017 -61824.492 Loop time of 0.438967 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.415694 (94.6982) Neigh time (%) = 0 (0) Comm time (%) = 0.0144061 (3.28183) Outpt time (%) = 0.00844461 (1.92375) Other time (%) = 0.000422597 (0.0962708) Nlocal: 324 ave 333 max 319 min Histogram: 2 0 0 1 0 0 0 0 0 1 Nghost: 4943 ave 4948 max 4934 min Histogram: 1 0 0 0 0 0 1 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 208350 max 199418 min Histogram: 2 0 0 1 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 = 3.8576 Mbytes Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] 15 25.597078 25.594381 25.59438 0 0 0 -20433400 -23674828 -23676797 -18828.796 -68452.579 -61819.131 16 25.597078 25.594381 25.594636 0 0 0 -20433400 -23674828 -23676797 -18828.796 -68452.579 -61819.131 17 25.597078 25.594381 25.594892 0 0 0 -20412525 -23653892 -23347726 -18823.344 -68451.141 -61818.018 18 25.597078 25.594381 25.595148 0 0 0 -20391655 -23632962 -23018656 -18817.892 -68449.702 -61816.905 19 25.597078 25.594381 25.595404 0 0 0 -20370791 -23612037 -22689585 -18812.441 -68448.264 -61815.793 20 25.597078 25.594381 25.59566 0 0 0 -20349932 -23591118 -22360515 -18806.99 -68446.826 -61814.68 21 25.597078 25.594381 25.595916 0 0 0 -20329079 -23570204 -22031445 -18801.538 -68445.388 -61813.567 22 25.597078 25.594381 25.596172 0 0 0 -20308231 -23549295 -21702375 -18796.087 -68443.95 -61812.455 23 25.597078 25.594381 25.596428 0 0 0 -20287389 -23528392 -21373306 -18790.636 -68442.512 -61811.343 24 25.597078 25.594381 25.596683 0 0 0 -20266552 -23507494 -21044236 -18785.185 -68441.074 -61810.231 25 25.597078 25.594381 25.596939 0 0 0 -20245721 -23486602 -20715167 -18779.734 -68439.636 -61809.119 Loop time of 0.438571 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.415724 (94.7906) Neigh time (%) = 0 (0) Comm time (%) = 0.0140231 (3.19746) Outpt time (%) = 0.00841451 (1.91862) Other time (%) = 0.000409245 (0.0933134) Nlocal: 324 ave 333 max 319 min Histogram: 2 0 0 1 0 0 0 0 0 1 Nghost: 4943 ave 4948 max 4934 min Histogram: 1 0 0 0 0 0 1 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 208350 max 199418 min Histogram: 2 0 0 1 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 = 4.33166 Mbytes Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] 25 25.597078 25.594381 25.596939 0 0 0 -20224895 -23465716 -20386098 -18774.283 -68438.199 -61808.007 26 25.597078 25.594381 25.596939 0 0 5.1193879e-07 -20224895 -23465716 -20386098 -18774.283 -68438.199 -61808.007 27 25.597078 25.594381 25.596939 0 0 1.0238776e-06 -20224895 -23465716 -20386098 -18774.277 -68438.194 -61543.649 28 25.597078 25.594381 25.596939 0 0 1.5358164e-06 -20224895 -23465716 -20386098 -18774.271 -68438.189 -61279.291 29 25.597078 25.594381 25.596939 0 0 2.0477552e-06 -20224895 -23465716 -20386098 -18774.264 -68438.185 -61014.933 30 25.597078 25.594381 25.596939 0 0 2.5596939e-06 -20224895 -23465716 -20386098 -18774.258 -68438.18 -60750.575 31 25.597078 25.594381 25.596939 0 0 3.0716327e-06 -20224895 -23465716 -20386098 -18774.252 -68438.175 -60486.217 32 25.597078 25.594381 25.596939 0 0 3.5835715e-06 -20224895 -23465716 -20386098 -18774.245 -68438.171 -60221.859 33 25.597078 25.594381 25.596939 0 0 4.0955103e-06 -20224895 -23465716 -20386098 -18774.239 -68438.166 -59957.501 34 25.597078 25.594381 25.596939 0 0 4.6074491e-06 -20224895 -23465716 -20386098 -18774.233 -68438.161 -59693.142 35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.227 -68438.157 -59428.784 Loop time of 0.438326 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.415411 (94.772) Neigh time (%) = 0 (0) Comm time (%) = 0.0141624 (3.23101) Outpt time (%) = 0.00836039 (1.90734) Other time (%) = 0.000393033 (0.0896667) Nlocal: 324 ave 333 max 319 min Histogram: 2 0 0 1 0 0 0 0 0 1 Nghost: 4943 ave 4948 max 4934 min Histogram: 1 0 0 0 0 0 1 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 208350 max 199418 min Histogram: 2 0 0 1 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 = 4.80572 Mbytes Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] 35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.22 -68438.152 -59164.426 36 25.597078 25.594381 25.596939 5.1188762e-07 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.22 -68438.152 -59164.426 37 25.597078 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -18509.926 -68438.147 -59164.419 38 25.597078 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -18245.633 -68438.143 -59164.411 39 25.597078 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17981.339 -68438.138 -59164.403 40 25.597078 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17717.045 -68438.134 -59164.396 41 25.597078 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17452.751 -68438.129 -59164.388 42 25.597078 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17188.458 -68438.124 -59164.38 43 25.597078 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16924.164 -68438.12 -59164.373 44 25.597078 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16659.87 -68438.115 -59164.365 45 25.597078 25.594381 25.596939 5.1188762e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16395.577 -68438.111 -59164.357 Loop time of 0.438004 on 4 procs for 10 steps with 1296 atoms Pair time (%) = 0.415312 (94.8193) Neigh time (%) = 0 (0) Comm time (%) = 0.0140703 (3.21238) Outpt time (%) = 0.00822508 (1.87786) Other time (%) = 0.000396073 (0.0904268) Nlocal: 324 ave 333 max 319 min Histogram: 2 0 0 1 0 0 0 0 0 1 Nghost: 4943 ave 4948 max 4934 min Histogram: 1 0 0 0 0 0 1 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 202608 ave 208350 max 199418 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 810432 Ave neighs/atom = 625.333 Neighbor list builds = 0 Dangerous builds = 0