forked from lijiext/lammps
343 lines
21 KiB
Groff
343 lines
21 KiB
Groff
LAMMPS (10 Jan 2012)
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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 MPI 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 = 412.257 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 -5.307041 -5.3071702 -2.6165358 -2.6906344 0.65350507 -1.3070101 25.62 25.62 25.62 16816.568
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1 1.0020305 -5.3673359 -5.3674653 -2.9542297 -2.4132356 0.65350576 -1.3070115 25.62 25.62 25.62 16816.568
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2 1.0060932 -5.3673341 -5.367464 -2.9542249 -2.4132391 0.65350631 -1.3070126 25.62 25.62 25.62 16816.568
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Loop time of 0.199257 on 4 procs for 2 steps with 1296 atoms
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Pair time (%) = 0.025626 (12.8608)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000734687 (0.368714)
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Outpt time (%) = 6.24657e-05 (0.0313494)
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Other time (%) = 0.172834 (86.7391)
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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 (min.cpp:167)
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Memory usage per processor = 413.442 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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2 1.0060932 -5.3330786 -5.3332085 -2.974622 -2.3585866 0.65350631 -1.3070126 25.62 25.62 25.62 16816.568
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3 1.0060932 -5.3363314 -5.3364614 -2.9750737 -2.3613876 0.65350631 -1.3070126 25.594384 25.59438 25.594381 16766.172
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4 1.0060932 -5.3395378 -5.3396678 -2.9754737 -2.3641941 0.65350631 -1.3070126 25.568768 25.56876 25.568762 16715.877
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5 1.0060932 -5.3426973 -5.3428272 -2.9758213 -2.3670059 0.65350631 -1.3070126 25.543152 25.54314 25.543143 16665.683
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6 1.0060932 -5.3458091 -5.3459391 -2.976116 -2.3698231 0.65350631 -1.3070126 25.517536 25.51752 25.517525 16615.589
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7 1.0060932 -5.3488729 -5.3490029 -2.9763572 -2.3726457 0.65350631 -1.3070126 25.49192 25.4919 25.491906 16565.596
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8 1.0060932 -5.3518881 -5.352018 -2.9765443 -2.3754737 0.65350631 -1.3070126 25.466304 25.46628 25.466287 16515.703
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9 1.0060932 -5.3656903 -5.3658203 -2.9875426 -2.3782777 0.65350631 -1.3070126 25.440688 25.44066 25.440668 16465.91
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10 1.0060932 -5.4358893 -5.4360193 -3.0549604 -2.3810589 0.65350631 -1.3070126 25.415072 25.41504 25.415049 16416.218
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11 1.0060932 -5.5658375 -5.5659675 -3.1821225 -2.383845 0.65350631 -1.3070126 25.389457 25.38942 25.389431 16366.626
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12 1.0060932 -5.7515526 -5.7516825 -3.3650465 -2.386636 0.65350631 -1.3070126 25.363842 25.3638 25.363812 16317.134
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13 1.0060932 -5.9870179 -5.9871478 -3.5977159 -2.389432 0.65350631 -1.3070126 25.338226 25.33818 25.338193 16267.742
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14 1.0060932 -6.2643867 -6.2645166 -3.8722838 -2.3922328 0.65350631 -1.3070126 25.312609 25.31256 25.312574 16218.448
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15 1.0060932 -6.5742496 -6.5743796 -4.1793409 -2.3950387 0.65350631 -1.3070126 25.286991 25.28694 25.286955 16169.253
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16 1.0060932 -6.9059598 -6.9060897 -4.5082402 -2.3978495 0.65350631 -1.3070126 25.261372 25.26132 25.261335 16120.158
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17 1.0060932 -7.2480121 -7.248142 -4.8474768 -2.4006652 0.65350631 -1.3070126 25.235753 25.2357 25.235715 16071.161
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18 1.0060932 -7.5884527 -7.5885827 -5.1850968 -2.4034859 0.65350631 -1.3070126 25.210133 25.21008 25.210095 16022.263
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19 1.0060932 -7.9153023 -7.9154322 -5.5091208 -2.4063115 0.65350631 -1.3070126 25.184513 25.18446 25.184476 15973.465
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20 1.0060932 -8.2170093 -8.2171392 -5.8079805 -2.4091587 0.65350631 -1.3070126 25.158893 25.158841 25.158856 15924.766
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21 1.0060932 -8.4829952 -8.4831252 -6.0709401 -2.4121851 0.65350631 -1.3070126 25.133273 25.133223 25.133237 15876.167
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22 1.0060932 -8.7035764 -8.7037064 -6.2884852 -2.4152212 0.65350631 -1.3070126 25.107653 25.107605 25.107619 15827.668
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23 1.0060932 -8.8708084 -8.8709383 -6.4526739 -2.4182644 0.65350631 -1.3070126 25.082033 25.081988 25.082001 15779.269
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24 1.0060932 -8.9786185 -8.9787484 -6.5574338 -2.4213146 0.65350631 -1.3070126 25.056413 25.056373 25.056384 15730.97
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25 1.0060932 -9.0230363 -9.0231663 -6.5987945 -2.4243718 0.65350631 -1.3070126 25.030793 25.030761 25.03077 15682.774
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26 1.0060932 -9.0240207 -9.0241507 -6.5993965 -2.4247541 0.65350631 -1.3070126 25.027591 25.027564 25.027572 15676.761
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27 1.0060932 -9.0241307 -9.0242606 -6.5993156 -2.424945 0.65350631 -1.3070126 25.02599 25.02597 25.025976 15673.76
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28 1.0060932 -9.0241311 -9.024261 -6.5993219 -2.4249391 0.65350631 -1.3070126 25.026038 25.02602 25.026025 15673.853
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29 1.0060932 -9.0241311 -9.0242611 -6.5993235 -2.4249376 0.65350631 -1.3070126 25.02605 25.026033 25.026038 15673.876
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30 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.65350631 -1.3070126 25.026056 25.026039 25.026044 15673.888
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31 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.65350631 -1.3070126 25.026056 25.026039 25.026044 15673.888
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Loop time of 2.31824 on 4 procs for 29 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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-5.33320852891 -9.02426111934 -9.02426111934
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Force two-norm initial, final = 2433.86 193.581
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Force max component initial, final = 1405.28 113.287
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Final line search alpha, max atom move = 2.69382e-10 3.05176e-08
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Iterations, force evaluations = 29 83
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Pair time (%) = 2.07482 (89.4999)
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Neigh time (%) = 0.173133 (7.46831)
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Comm time (%) = 0.0567805 (2.44929)
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Outpt time (%) = 0.000948668 (0.0409219)
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Other time (%) = 0.0125538 (0.541521)
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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: 215568 ave 220160 max 213600 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 862272
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Ave neighs/atom = 665.333
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Neighbor list builds = 4
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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 = 412.415 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
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31 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.63638209 -1.2727642 25.026056 25.026039 25.026044 15673.888
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32 0.89047585 -9.039436 -9.0395511 -6.7149991 -2.3245519 0.63638241 -1.2727648 25.026056 25.026039 25.026044 15673.888
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Loop time of 0.12376 on 4 procs for 1 steps with 1296 atoms
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Pair time (%) = 0.0256067 (20.6905)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000612259 (0.494713)
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Outpt time (%) = 9.44734e-05 (0.0763357)
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Other time (%) = 0.097447 (78.7384)
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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: 215568 ave 220160 max 213600 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 862272
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Ave neighs/atom = 665.333
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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 (output.cpp:471)
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run 10
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Memory usage per processor = 412.652 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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32 25.026056 25.026039 25.026044 0 0 0 -1.6161297e+08 -1.6914237e+08 -1.6702142e+08 1071968.8 1327464.7 391905.86
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33 25.026307 25.026039 25.026044 0 0 0 -1.6161297e+08 -1.6914237e+08 -1.6702142e+08 1071968.8 1327464.7 391905.86
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34 25.026557 25.026039 25.026044 0 0 0 54810325 -61048772 -58927789 1071982.1 1327546.1 391898.77
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35 25.026807 25.026039 25.026044 0 0 0 2.7124117e+08 47044270 49165285 1071995.3 1327627.6 391891.69
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36 25.027057 25.026039 25.026044 0 0 0 4.8767934e+08 1.5513664e+08 1.5725769e+08 1072008.6 1327709.1 391884.6
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37 25.027308 25.026039 25.026044 0 0 0 7.0412458e+08 2.6322823e+08 2.653493e+08 1072021.8 1327790.5 391877.51
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38 25.027558 25.026039 25.026044 0 0 0 9.2057666e+08 3.713189e+08 3.7344e+08 1072035.1 1327872 391870.43
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39 25.027808 25.026039 25.026044 0 0 0 1.1370353e+09 4.7940855e+08 4.8152966e+08 1072048.4 1327953.4 391863.34
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40 25.028058 25.026039 25.026044 0 0 0 1.3535004e+09 5.8749704e+08 5.8961818e+08 1072061.7 1328034.8 391856.26
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41 25.028309 25.026039 25.026044 0 0 0 1.5699715e+09 6.9558428e+08 6.9770543e+08 1072075 1328116.2 391849.18
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42 25.028559 25.026039 25.026044 0 0 0 1.7864486e+09 8.0367013e+08 8.057913e+08 1072088.3 1328197.7 391842.09
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Loop time of 0.310848 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.299549 (96.3652)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00796747 (2.56314)
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Outpt time (%) = 0.00319105 (1.02656)
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Other time (%) = 0.00014019 (0.0450993)
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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: 215568 ave 220160 max 213600 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 862272
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Ave neighs/atom = 665.333
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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 = 413.126 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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42 25.028559 25.026039 25.026044 0 0 0 2.0029313e+09 9.1175447e+08 9.1387565e+08 1072101.6 1328279.1 391835.01
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43 25.028559 25.026039 25.026294 0 0 0 2.0029313e+09 9.1175447e+08 9.1387565e+08 1072101.6 1328279.1 391835.01
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44 25.028559 25.026039 25.026544 0 0 0 2.1110248e+09 1.019848e+09 1.1302984e+09 1072079.3 1328365.3 391827.47
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45 25.028559 25.026039 25.026795 0 0 0 2.2191166e+09 1.127941e+09 1.3467276e+09 1072057 1328451.5 391819.92
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46 25.028559 25.026039 25.027045 0 0 0 2.3272065e+09 1.2360334e+09 1.5631629e+09 1072034.7 1328537.8 391812.38
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47 25.028559 25.026039 25.027295 0 0 0 2.4352945e+09 1.3441249e+09 1.7796041e+09 1072012.3 1328624 391804.83
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48 25.028559 25.026039 25.027545 0 0 0 2.5433803e+09 1.4522156e+09 1.9960509e+09 1071990 1328710.2 391797.28
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49 25.028559 25.026039 25.027796 0 0 0 2.6514639e+09 1.5603052e+09 2.2125031e+09 1071967.7 1328796.4 391789.72
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50 25.028559 25.026039 25.028046 0 0 0 2.7595452e+09 1.6683937e+09 2.4289605e+09 1071945.4 1328882.6 391782.17
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51 25.028559 25.026039 25.028296 0 0 0 2.867624e+09 1.776481e+09 2.6454229e+09 1071923.1 1328968.8 391774.61
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52 25.028559 25.026039 25.028546 0 0 0 2.9757003e+09 1.8845668e+09 2.8618899e+09 1071900.8 1329054.9 391767.05
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Loop time of 0.315019 on 4 procs for 10 steps with 1296 atoms
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Pair time (%) = 0.302888 (96.1492)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00890404 (2.82651)
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Outpt time (%) = 0.00307637 (0.976569)
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Other time (%) = 0.000150442 (0.0477566)
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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: 215568 ave 220160 max 213600 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 862272
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Ave neighs/atom = 665.333
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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 = 413.6 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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52 25.028559 25.026039 25.028546 0 0 0 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.5 1329141.1 391759.48
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53 25.028559 25.026039 25.028546 0 0 5.0057093e-07 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.5 1329141.1 391759.48
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54 25.028559 25.026039 25.028546 0 0 1.0011419e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.4 1329141.1 608269.82
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55 25.028559 25.026039 25.028546 0 0 1.5017128e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.3 1329141 824780.16
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56 25.028559 25.026039 25.028546 0 0 2.0022837e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.2 1329141 1041290.5
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57 25.028559 25.026039 25.028546 0 0 2.5028546e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.2 1329140.9 1257800.8
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58 25.028559 25.026039 25.028546 0 0 3.0034256e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.1 1329140.9 1474311.2
|
|
59 25.028559 25.026039 25.028546 0 0 3.5039965e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878 1329140.8 1690821.5
|
|
60 25.028559 25.026039 25.028546 0 0 4.0045674e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878 1329140.8 1907331.8
|
|
61 25.028559 25.026039 25.028546 0 0 4.5051384e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.9 1329140.7 2123842.2
|
|
62 25.028559 25.026039 25.028546 0 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.7 2340352.5
|
|
Loop time of 0.314847 on 4 procs for 10 steps with 1296 atoms
|
|
|
|
Pair time (%) = 0.302369 (96.0368)
|
|
Neigh time (%) = 0 (0)
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|
Comm time (%) = 0.0093742 (2.97739)
|
|
Outpt time (%) = 0.00294709 (0.93604)
|
|
Other time (%) = 0.00015682 (0.0498083)
|
|
|
|
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
|
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Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 215568 ave 220160 max 213600 min
|
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
## 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
|
|
Memory usage per processor = 414.075 Mbytes
|
|
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
|
62 25.028559 25.026039 25.028546 0 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.6 2556862.9
|
|
63 25.028559 25.026039 25.028546 5.0052078e-07 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.6 2556862.9
|
|
64 25.028559 25.026039 25.028546 1.0010416e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1288366.3 1329140.7 2556862.8
|
|
65 25.028559 25.026039 25.028546 1.5015623e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1504854.8 1329140.7 2556862.7
|
|
66 25.028559 25.026039 25.028546 2.0020831e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1721343.4 1329140.7 2556862.6
|
|
67 25.028559 25.026039 25.028546 2.5026039e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1937831.9 1329140.8 2556862.5
|
|
68 25.028559 25.026039 25.028546 3.0031247e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2154320.4 1329140.8 2556862.4
|
|
69 25.028559 25.026039 25.028546 3.5036454e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2370809 1329140.8 2556862.3
|
|
70 25.028559 25.026039 25.028546 4.0041662e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2587297.5 1329140.8 2556862.2
|
|
71 25.028559 25.026039 25.028546 4.504687e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2803786 1329140.9 2556862.1
|
|
72 25.028559 25.026039 25.028546 5.0052078e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 3020274.6 1329140.9 2556862
|
|
Loop time of 0.314899 on 4 procs for 10 steps with 1296 atoms
|
|
|
|
Pair time (%) = 0.302122 (95.9424)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00967807 (3.07338)
|
|
Outpt time (%) = 0.00294942 (0.936622)
|
|
Other time (%) = 0.000149965 (0.0476232)
|
|
|
|
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: 215568 ave 220160 max 213600 min
|
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|