forked from lijiext/lammps
194 lines
12 KiB
Groff
194 lines
12 KiB
Groff
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LAMMPS (10 Jan 2012)
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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.m-HfO2
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triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
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1 by 1 by 1 MPI processor grid
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1500 atoms
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#read_data data.t-HfO2
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#read_data data.c-HfO2
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mass 1 178.0
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group type1 type 1
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500 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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1000 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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pair_style comb
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pair_coeff * * ffield.comb Hf O
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neighbor 0.5 bin
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neigh_modify every 10 delay 10 check yes
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timestep 0.00020
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#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 element Hf O
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
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thermo_modify norm yes
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fix 1 all nvt temp 300.0 300.0 0.1
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thermo 1
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run 1
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Memory usage per processor = 1771.07 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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0 0 -10.375148 -10.375148 4.2805776 -14.655726 -402517.96 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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Loop time of 0.120123 on 1 procs for 1 steps with 1500 atoms
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Pair time (%) = 0.119944 (99.8509)
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Neigh time (%) = 0 (0)
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Comm time (%) = 8.41618e-05 (0.070063)
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Outpt time (%) = 3.40939e-05 (0.0283825)
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Other time (%) = 6.07967e-05 (0.0506121)
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Nlocal: 1500 ave 1500 max 1500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10100 ave 10100 max 10100 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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fix 2 all qeq/comb 1 0.003 file fq.out
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run 5
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Memory usage per processor = 1771.89 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 2.7464939 -1.373247
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2 1.2795093 -11.722657 -11.722823 -2.5378829 -9.1849398 -1178231.8 17627.802 25.642 25.957 26.4845 -4.46691 2.7464939 -1.373247
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3 3.9305261 -11.722662 -11.72317 -2.5381759 -9.1849941 -1176818.8 17627.802 25.642 25.957 26.4845 -4.46691 2.7464667 -1.3732333
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4 8.163283 -11.722618 -11.723672 -2.5386819 -9.1849902 -1174685 17627.802 25.642 25.957 26.4845 -4.46691 2.7464056 -1.3732028
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5 13.960256 -11.722526 -11.724329 -2.5394249 -9.1849042 -1171826.4 17627.802 25.642 25.957 26.4845 -4.46691 2.7463184 -1.3731592
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6 21.29783 -11.722408 -11.72516 -2.5403916 -9.184768 -1168232.6 17627.802 25.642 25.957 26.4845 -4.46691 2.7462211 -1.3731106
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Loop time of 2.40353 on 1 procs for 5 steps with 1500 atoms
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Pair time (%) = 0.598113 (24.8847)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000421047 (0.0175178)
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Outpt time (%) = 0.000158072 (0.00657663)
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Other time (%) = 1.80484 (75.0912)
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Nlocal: 1500 ave 1500 max 1500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10100 ave 10100 max 10100 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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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 0.0002
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minimize 1.0e-12 1.0e-18 1000 10000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 1773.36 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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6 21.29783 -11.670408 -11.673159 -2.8765459 -8.7966134 -1265631.7 17627.802 25.642 25.957 26.4845 -4.46691 2.7462211 -1.3731106
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7 21.29783 -11.675131 -11.677882 -2.881099 -8.7967827 -1253486.8 17619.929 25.636872 25.952496 26.482562 -4.46691 2.7462211 -1.3731106
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8 21.29783 -11.679808 -11.68256 -2.8856058 -8.7969538 -1240999.6 17612.041 25.631743 25.947989 26.480601 -4.46691 2.7462211 -1.3731106
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9 21.29783 -11.684439 -11.68719 -2.8900654 -8.7971248 -1228174.4 17604.137 25.626615 25.943479 26.478617 -4.46691 2.7462211 -1.3731106
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10 21.29783 -11.689021 -11.691773 -2.8944766 -8.797296 -1215016.6 17596.218 25.621486 25.938967 26.476607 -4.46691 2.7462211 -1.3731106
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11 21.29783 -11.693555 -11.696306 -2.8988384 -8.7974677 -1201528.9 17588.281 25.616358 25.934452 26.474572 -4.46691 2.7462211 -1.3731106
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12 21.29783 -11.698037 -11.700788 -2.9031496 -8.7976389 -1187674.4 17580.327 25.61123 25.929934 26.472509 -4.46691 2.7462211 -1.3731106
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13 21.29783 -11.70247 -11.705221 -2.9074093 -8.7978121 -1173415.2 17572.353 25.606101 25.925412 26.470418 -4.46691 2.7462211 -1.3731106
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14 21.29783 -11.707235 -11.709986 -2.9120023 -8.7979838 -1158172.5 17564.36 25.600973 25.920887 26.468297 -4.46691 2.7462211 -1.3731106
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15 21.29783 -11.713863 -11.716614 -2.9184576 -8.7981563 -1142098.6 17556.347 25.595844 25.916358 26.466147 -4.46691 2.7462211 -1.3731106
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16 21.29783 -11.722779 -11.72553 -2.9272014 -8.7983285 -1129422 17548.315 25.590716 25.911823 26.463971 -4.46691 2.7462211 -1.3731106
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17 21.29783 -11.741011 -11.743762 -2.9452614 -8.7985004 -1124627 17540.249 25.585588 25.90728 26.46175 -4.46691 2.7462211 -1.3731106
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18 21.29783 -11.748152 -11.750903 -2.9522304 -8.7986728 -1124520.6 17532.121 25.580459 25.902721 26.459445 -4.46691 2.7462211 -1.3731106
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19 21.29783 -11.75378 -11.756532 -2.9576857 -8.7988459 -1119185 17523.917 25.575331 25.898158 26.457028 -4.46691 2.7462211 -1.3731106
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20 21.29783 -11.758859 -11.761611 -2.9625911 -8.7990195 -1104339.2 17515.652 25.570202 25.89359 26.45452 -4.46691 2.7462211 -1.3731106
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21 21.29783 -11.76349 -11.766241 -2.9670486 -8.7991922 -1076322.1 17507.352 25.565074 25.889017 26.451959 -4.46691 2.7462211 -1.3731106
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22 21.29783 -11.767701 -11.770452 -2.9710158 -8.7994367 -1048872.9 17499.053 25.559946 25.884435 26.449405 -4.46691 2.7462211 -1.3731106
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23 21.29783 -11.775875 -11.778626 -2.9749154 -8.8037107 -1025626.1 17490.752 25.554817 25.879846 26.446854 -4.46691 2.7462211 -1.3731106
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24 21.29783 -11.813826 -11.816577 -2.9785903 -8.8379868 -1008756.2 17482.437 25.549689 25.875251 26.444283 -4.46691 2.7462211 -1.3731106
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25 21.29783 -11.910194 -11.912945 -2.982199 -8.9307461 -995245.49 17474.1 25.54456 25.870662 26.441668 -4.46691 2.7462211 -1.3731106
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26 21.29783 -11.910731 -11.913482 -2.982422 -8.9310604 -994153.58 17473.579 25.54424 25.870377 26.441502 -4.46691 2.7462211 -1.3731106
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27 21.29783 -11.910731 -11.913482 -2.982422 -8.9310604 -994153.58 17473.579 25.54424 25.870377 26.441502 -4.46691 2.7462211 -1.3731106
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Loop time of 5.40827 on 1 procs for 21 steps with 1500 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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-11.6731593188 -11.9134824619 -11.9134824619
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Force two-norm initial, final = 25697.5 19505.2
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Force max component initial, final = 18706.6 13710.2
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Final line search alpha, max atom move = 2.78239e-14 3.8147e-10
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Iterations, force evaluations = 21 44
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Pair time (%) = 5.39078 (99.6768)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.003757 (0.0694677)
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Outpt time (%) = 0.000648499 (0.0119909)
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Other time (%) = 0.0130765 (0.241788)
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Nlocal: 1500 ave 1500 max 1500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10100 ave 10100 max 10100 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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min_modify dmax 0.005 line quadratic
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velocity all create 300.1 2398378
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run 10
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Memory usage per processor = 1771.89 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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27 300.1 -11.874717 -11.913482 -2.982422 -8.9310604 -990851.4 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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28 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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29 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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30 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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31 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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32 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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33 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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34 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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35 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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36 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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37 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
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Loop time of 1.66635 on 1 procs for 10 steps with 1500 atoms
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Pair time (%) = 1.19877 (71.9397)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000849009 (0.0509501)
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Outpt time (%) = 0.00031805 (0.0190866)
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Other time (%) = 0.466416 (27.9902)
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Nlocal: 1500 ave 1500 max 1500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10100 ave 10100 max 10100 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.045e+06 ave 1.045e+06 max 1.045e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1045000
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Ave neighs/atom = 696.667
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Neighbor list builds = 0
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Dangerous builds = 0
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