forked from lijiext/lammps
316 lines
16 KiB
Groff
316 lines
16 KiB
Groff
LAMMPS (27 Mar 2011)
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# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.Cu2O
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triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
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1 by 2 by 2 processor grid
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1296 atoms
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mass 1 63.54
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group type1 type 1
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864 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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432 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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velocity all create 1.0 277387
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pair_style comb
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pair_coeff * * ffield.comb Cu O
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neighbor 0.5 bin
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neigh_modify every 20 delay 0 check no
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
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thermo_modify norm yes
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thermo 1
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fix 1 all nve
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fix 2 all qeq/comb 1 0.0001
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#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
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#dump_modify 1 element Cu O
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run 2
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Memory usage per processor = 2.98849 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7250204 -1.4500408 25.62 25.62 25.62 16816.568
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1 0.99832063 -3.8339963 -3.8341252 -0.98121146 -2.8529137 0.72501959 -1.4500392 25.62 25.62 25.62 16816.568
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2 0.99477315 -3.8339968 -3.8341253 -0.98121736 -2.8529079 0.72501849 -1.450037 25.62 25.62 25.62 16816.568
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Loop time of 0.649422 on 4 procs for 2 steps with 1296 atoms
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Pair time (%) = 0.0756464 (11.6483)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00136131 (0.209619)
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Outpt time (%) = 0.000139356 (0.0214584)
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Other time (%) = 0.572275 (88.1207)
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Nlocal: 324 ave 324 max 324 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 4943 ave 4943 max 4943 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 202608 ave 202608 max 202608 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 1
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fix 1 all box/relax aniso 0.0 vmax 0.001
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minimize 1.0e-14 1.0e-20 1000 10000
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WARNING: Resetting reneighboring criteria during minimization
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Memory usage per processor = 4.17364 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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2 0.99477315 -3.8448334 -3.8449619 -0.96671781 -2.8782441 0.72501849 -1.450037 25.62 25.62 25.62 16816.568
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3 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.72501849 -1.450037 25.594519 25.594381 25.59438 16766.261
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4 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.72501849 -1.450037 25.594519 25.594381 25.59438 16766.261
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Loop time of 0.600445 on 4 procs for 2 steps with 1296 atoms
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Minimization stats:
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Stopping criterion = linesearch alpha is zero
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Energy initial, next-to-last, final =
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-3.8449619337 -3.84498261759 -3.84498261759
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Force two-norm initial, final = 13.89 26.1585
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Force max component initial, final = 7.99462 15.1024
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Final line search alpha, max atom move = 1.61657e-08 2.44141e-07
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Iterations, force evaluations = 2 14
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Pair time (%) = 0.58064 (96.7016)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0166085 (2.76603)
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Outpt time (%) = 5.75781e-05 (0.00958924)
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Other time (%) = 0.00313872 (0.522733)
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Nlocal: 324 ave 331 max 321 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Nghost: 4943 ave 4946 max 4936 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 202608 ave 207074 max 200694 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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min_modify dmax 0.2 line quadratic
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unfix 1
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fix 1 all nve
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run 1
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Memory usage per processor = 3.14651 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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4 0.99477315 -3.8448541 -3.8449826 -0.96342109 -2.8815615 0.7219669 -1.4439338 25.594519 25.594381 25.59438 16766.261
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5 0.99149942 -3.839274 -3.839402 -0.9840769 -2.8553251 0.72196775 -1.4439355 25.594519 25.594381 25.59438 16766.261
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Loop time of 0.308691 on 4 procs for 1 steps with 1296 atoms
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Pair time (%) = 0.038758 (12.5556)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00141472 (0.458295)
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Outpt time (%) = 7.1466e-05 (0.0231513)
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Other time (%) = 0.268447 (86.963)
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Nlocal: 324 ave 333 max 320 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Nghost: 4943 ave 4947 max 4934 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 202608 ave 208350 max 200056 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 1
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unfix 2
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#undump 1
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### copy lines after this to any input script for elastic calculations ###
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## Elastic constants calculations: strain box, measure box stress
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## strain x, measure s_x, s_y, s_z, s_yz:
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## calculates C11, C12, C13 and C14
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fix 2 all deform 1 x scale 1.0001 remap x
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compute perfx all stress/atom pair
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compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
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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]
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WARNING: New thermo_style command, previous thermo_modify settings will be lost
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run 10
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Memory usage per processor = 3.38354 Mbytes
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Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
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5 25.594519 25.594381 25.59438 0 0 0 -23724673 -23883860 -23885828 -18837.532 -68466.96 -61872.751
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6 25.594775 25.594381 25.59438 0 0 0 -23724673 -23883860 -23885828 -18837.532 -68466.96 -61872.751
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7 25.595031 25.594381 25.59438 0 0 0 -23395545 -23862932 -23864900 -18836.656 -68465.521 -61867.388
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8 25.595287 25.594381 25.59438 0 0 0 -23066417 -23842010 -23843978 -18835.782 -68464.082 -61862.025
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9 25.595543 25.594381 25.59438 0 0 0 -22737289 -23821093 -23823061 -18834.907 -68462.645 -61856.662
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10 25.595799 25.594381 25.59438 0 0 0 -22408162 -23800182 -23802150 -18834.033 -68461.207 -61851.299
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11 25.596055 25.594381 25.59438 0 0 0 -22079034 -23779276 -23781244 -18833.16 -68459.769 -61845.937
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12 25.596311 25.594381 25.59438 0 0 0 -21749907 -23758375 -23760343 -18832.287 -68458.331 -61840.575
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13 25.596567 25.594381 25.59438 0 0 0 -21420780 -23737480 -23739449 -18831.414 -68456.893 -61835.213
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14 25.596822 25.594381 25.59438 0 0 0 -21091653 -23716591 -23718559 -18830.541 -68455.455 -61829.852
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15 25.597078 25.594381 25.59438 0 0 0 -20762526 -23695707 -23697675 -18829.669 -68454.017 -61824.492
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Loop time of 0.438967 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.415694 (94.6982)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0144061 (3.28183)
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Outpt time (%) = 0.00844461 (1.92375)
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Other time (%) = 0.000422597 (0.0962708)
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Nlocal: 324 ave 333 max 319 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 4943 ave 4948 max 4934 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 202608 ave 208350 max 199418 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain z, measure s_z: calculates C33
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fix 2 all deform 1 z scale 1.0001 remap x
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compute perfz all stress/atom pair
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compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
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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]
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run 10
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Memory usage per processor = 3.8576 Mbytes
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Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
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15 25.597078 25.594381 25.59438 0 0 0 -20433400 -23674828 -23676797 -18828.796 -68452.579 -61819.131
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16 25.597078 25.594381 25.594636 0 0 0 -20433400 -23674828 -23676797 -18828.796 -68452.579 -61819.131
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17 25.597078 25.594381 25.594892 0 0 0 -20412525 -23653892 -23347726 -18823.344 -68451.141 -61818.018
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18 25.597078 25.594381 25.595148 0 0 0 -20391655 -23632962 -23018656 -18817.892 -68449.702 -61816.905
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19 25.597078 25.594381 25.595404 0 0 0 -20370791 -23612037 -22689585 -18812.441 -68448.264 -61815.793
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20 25.597078 25.594381 25.59566 0 0 0 -20349932 -23591118 -22360515 -18806.99 -68446.826 -61814.68
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21 25.597078 25.594381 25.595916 0 0 0 -20329079 -23570204 -22031445 -18801.538 -68445.388 -61813.567
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22 25.597078 25.594381 25.596172 0 0 0 -20308231 -23549295 -21702375 -18796.087 -68443.95 -61812.455
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23 25.597078 25.594381 25.596428 0 0 0 -20287389 -23528392 -21373306 -18790.636 -68442.512 -61811.343
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24 25.597078 25.594381 25.596683 0 0 0 -20266552 -23507494 -21044236 -18785.185 -68441.074 -61810.231
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25 25.597078 25.594381 25.596939 0 0 0 -20245721 -23486602 -20715167 -18779.734 -68439.636 -61809.119
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Loop time of 0.438571 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.415724 (94.7906)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0140231 (3.19746)
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Outpt time (%) = 0.00841451 (1.91862)
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Other time (%) = 0.000409245 (0.0933134)
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Nlocal: 324 ave 333 max 319 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 4943 ave 4948 max 4934 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 202608 ave 208350 max 199418 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain yz, measure s_yz: calculates C44
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fix 2 all deform 1 yz erate 0.0001 remap x
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compute perfyz all stress/atom pair
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compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
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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]
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run 10
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Memory usage per processor = 4.33166 Mbytes
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Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
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25 25.597078 25.594381 25.596939 0 0 0 -20224895 -23465716 -20386098 -18774.283 -68438.199 -61808.007
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26 25.597078 25.594381 25.596939 0 0 5.1193879e-07 -20224895 -23465716 -20386098 -18774.283 -68438.199 -61808.007
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27 25.597078 25.594381 25.596939 0 0 1.0238776e-06 -20224895 -23465716 -20386098 -18774.277 -68438.194 -61543.649
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28 25.597078 25.594381 25.596939 0 0 1.5358164e-06 -20224895 -23465716 -20386098 -18774.271 -68438.189 -61279.291
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29 25.597078 25.594381 25.596939 0 0 2.0477552e-06 -20224895 -23465716 -20386098 -18774.264 -68438.185 -61014.933
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30 25.597078 25.594381 25.596939 0 0 2.5596939e-06 -20224895 -23465716 -20386098 -18774.258 -68438.18 -60750.575
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31 25.597078 25.594381 25.596939 0 0 3.0716327e-06 -20224895 -23465716 -20386098 -18774.252 -68438.175 -60486.217
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32 25.597078 25.594381 25.596939 0 0 3.5835715e-06 -20224895 -23465716 -20386098 -18774.245 -68438.171 -60221.859
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33 25.597078 25.594381 25.596939 0 0 4.0955103e-06 -20224895 -23465716 -20386098 -18774.239 -68438.166 -59957.501
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34 25.597078 25.594381 25.596939 0 0 4.6074491e-06 -20224895 -23465716 -20386098 -18774.233 -68438.161 -59693.142
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35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.227 -68438.157 -59428.784
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Loop time of 0.438326 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.415411 (94.772)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0141624 (3.23101)
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Outpt time (%) = 0.00836039 (1.90734)
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Other time (%) = 0.000393033 (0.0896667)
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Nlocal: 324 ave 333 max 319 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 4943 ave 4948 max 4934 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 202608 ave 208350 max 199418 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain xy, measure s_xy: calculates C66
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fix 2 all deform 1 xy erate 0.0001 remap x
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compute perfxy all stress/atom pair
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compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
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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]
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run 10
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Memory usage per processor = 4.80572 Mbytes
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Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
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35 25.597078 25.594381 25.596939 0 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.22 -68438.152 -59164.426
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36 25.597078 25.594381 25.596939 5.1188762e-07 0 5.1193879e-06 -20224895 -23465716 -20386098 -18774.22 -68438.152 -59164.426
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37 25.597078 25.594381 25.596939 1.0237752e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -18509.926 -68438.147 -59164.419
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38 25.597078 25.594381 25.596939 1.5356628e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -18245.633 -68438.143 -59164.411
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39 25.597078 25.594381 25.596939 2.0475505e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17981.339 -68438.138 -59164.403
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40 25.597078 25.594381 25.596939 2.5594381e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17717.045 -68438.134 -59164.396
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41 25.597078 25.594381 25.596939 3.0713257e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17452.751 -68438.129 -59164.388
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42 25.597078 25.594381 25.596939 3.5832133e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -17188.458 -68438.124 -59164.38
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43 25.597078 25.594381 25.596939 4.0951009e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16924.164 -68438.12 -59164.373
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44 25.597078 25.594381 25.596939 4.6069885e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16659.87 -68438.115 -59164.365
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45 25.597078 25.594381 25.596939 5.1188762e-06 0 5.1193879e-06 -20224895 -23465716 -20386098 -16395.577 -68438.111 -59164.357
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Loop time of 0.438004 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.415312 (94.8193)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0140703 (3.21238)
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Outpt time (%) = 0.00822508 (1.87786)
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Other time (%) = 0.000396073 (0.0904268)
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Nlocal: 324 ave 333 max 319 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 4943 ave 4948 max 4934 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 202608 ave 208350 max 199418 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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