forked from lijiext/lammps
632 lines
36 KiB
Groff
632 lines
36 KiB
Groff
LAMMPS (1 Feb 2014)
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Processor partition = 1
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# Parallel replica dynamics model for a single vacancy in bulk Si
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# events occur when a neighboring atom diffuses to the vacant site
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# run this on multiple partitions as
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# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
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#log none
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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# temperature
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variable t equal 1800.0
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# coordination number cutoff
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variable r equal 2.835
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# minimization parameters
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variable etol equal 1.0e-5
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variable ftol equal 1.0e-5
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variable maxiter equal 100
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variable maxeval equal 100
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variable dmax equal 1.0e-1
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# diamond unit cell
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variable a equal 5.431
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lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region myreg block 0 4 0 4 0 4
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create_box 1 myreg
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Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region myreg
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Created 512 atoms
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mass 1 28.06
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group Si type 1
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512 atoms in group Si
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velocity all create $t 5287287 mom yes rot yes dist gaussian
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velocity all create 1800 5287287 mom yes rot yes dist gaussian
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# make a vacancy
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group del id 300
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1 atoms in group del
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delete_atoms group del
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Deleted 1 atoms, new total = 511
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pair_style sw
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pair_coeff * * Si.sw Si
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix 1 all nvt temp 1800 $t 0.1
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fix 1 all nvt temp 1800 1800 0.1
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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# equilibrate
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run 100
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Memory usage per processor = 2.0318 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1802.5039 -2211.666 0 -2092.8401 12351.692
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10 996.01982 -2158.3093 0 -2092.649 14285.475
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20 590.09928 -2131.1531 0 -2092.2521 12113.964
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30 1033.01 -2159.2522 0 -2091.1534 6860.4116
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40 724.76581 -2137.281 0 -2089.5025 5999.4372
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50 489.66604 -2120.8082 0 -2088.5281 6403.4234
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60 960.70653 -2150.7394 0 -2087.407 5687.324
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70 908.41498 -2145.7665 0 -2085.8813 8220.9655
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80 796.82286 -2137.1227 0 -2084.5941 11307.153
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90 1245.9045 -2164.9841 0 -2082.8507 11282.071
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100 1083.0647 -2152.0805 0 -2080.682 12015.018
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Loop time of 0.197225 on 1 procs for 100 steps with 511 atoms
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Pair time (%) = 0.19303 (97.8731)
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Neigh time (%) = 0.00140977 (0.714802)
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Comm time (%) = 0.000889301 (0.450907)
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Outpt time (%) = 7.84397e-05 (0.0397717)
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Other time (%) = 0.00181723 (0.921397)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 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: 13996 ave 13996 max 13996 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13996
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Ave neighs/atom = 27.3894
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Neighbor list builds = 2
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Dangerous builds = 0
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# only output atoms near vacancy
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compute coord all coord/atom $r
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compute coord all coord/atom 2.835
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#dump events all custom 1 dump.prd id type x y z
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#dump_modify events thresh c_coord != 4
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compute patom all pe/atom
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compute pe all reduce sum c_patom
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compute satom all stress/atom
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp pe c_pe press v_press
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compute 1 all event/displace 0.5
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prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
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WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:201)
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Memory usage per processor = 3.74841 Mbytes
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Step Temp PotEng pe Press press
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100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
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110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
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119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
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Loop time of 0.0541139 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
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110 1407.6264 -2123.5255 -2123.5255 16796.664 -16796.664
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120 1740.5244 -2117.1258 -2117.1258 18709.166 -18709.166
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130 1713.1995 -2109.2989 -2109.2989 18919.818 -18919.818
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140 1779.4809 -2106.0183 -2106.0183 18935.633 -18935.633
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150 1774.6703 -2102.5814 -2102.5814 18566.259 -18566.259
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160 1764.4555 -2098.5966 -2098.5966 18247.113 -18247.113
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170 1807.273 -2097.5073 -2097.5073 19262.305 -19262.305
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180 1802.9051 -2096.2207 -2096.2207 18967.398 -18967.398
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190 1818.8653 -2096.042 -2096.042 18419.673 -18419.673
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200 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
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Loop time of 0.220162 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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100 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
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110 1745.3032 -2089.8161 -2089.8161 17154.684 -17154.684
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120 1759.657 -2089.5011 -2089.5011 15296.251 -15296.251
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130 1716.433 -2085.3645 -2085.3645 14320.132 -14320.132
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140 1665.0731 -2080.6773 -2080.6773 13663.224 -13663.224
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150 1673.2986 -2079.8264 -2079.8264 13049.78 -13049.78
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160 1748.3061 -2083.2698 -2083.2698 13797.007 -13797.007
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170 1765.6267 -2082.8476 -2082.8476 15017.251 -15017.251
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180 1819.2949 -2084.8604 -2084.8604 15341.074 -15341.074
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190 1856.6017 -2085.841 -2085.841 15232.338 -15232.338
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200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
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Loop time of 0.229724 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
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222 1837.7362 -2213.2958 -2213.2958 9231.1053 -9231.1053
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Loop time of 0.05158 on 1 procs for 22 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
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210 1840.6293 -2082.2033 -2082.2033 14844.948 -14844.948
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220 1876.4513 -2083.4211 -2083.4211 14044.573 -14044.573
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230 1830.1329 -2079.331 -2079.331 13271.066 -13271.066
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240 1796.9539 -2076.207 -2076.207 13181.701 -13181.701
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250 1815.7837 -2076.5264 -2076.5264 13920.64 -13920.64
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260 1864.2627 -2078.8288 -2078.8288 14446.65 -14446.65
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270 1823.3876 -2075.3079 -2075.3079 14537.612 -14537.612
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280 1819.1185 -2074.2612 -2074.2612 14161.795 -14161.795
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290 1917.7731 -2080.0422 -2080.0422 14106.458 -14106.458
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300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
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Loop time of 0.232447 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
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320 1873.3899 -2213.3069 -2213.3069 9479.7746 -9479.7746
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Loop time of 0.0591488 on 1 procs for 20 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
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310 1774.8865 -2074.3353 -2074.3353 15109.591 -15109.591
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320 1909.8713 -2081.0651 -2081.0651 14297.983 -14297.983
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330 1831.1736 -2082.648 -2082.648 13911.946 -13911.946
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340 1782.9014 -2081.0633 -2081.0633 12948.277 -12948.277
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350 1824.5061 -2082.2008 -2082.2008 12862.649 -12862.649
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360 1872.7321 -2086.5367 -2086.5367 12420.995 -12420.995
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370 1688.5932 -2078.7564 -2078.7564 11683.93 -11683.93
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380 1864.9804 -2082.5641 -2082.5641 11669.845 -11669.845
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390 1781.3406 -2080.8891 -2080.8891 11392.404 -11392.404
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400 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
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Loop time of 0.237148 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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300 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
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310 1849.1709 -2083.1493 -2083.1493 11171.322 -11171.322
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320 1830.1419 -2081.4047 -2081.4047 11369.031 -11369.031
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330 1763.0288 -2076.5299 -2076.5299 12094.669 -12094.669
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340 1878.1833 -2083.6662 -2083.6662 13264.506 -13264.506
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350 1917.2697 -2085.8435 -2085.8435 13291.842 -13291.842
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360 1795.9824 -2077.5749 -2077.5749 13016.539 -13016.539
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370 1837.3619 -2080.0809 -2080.0809 11654.708 -11654.708
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380 1885.8321 -2083.0993 -2083.0993 10923.765 -10923.765
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390 1745.3951 -2073.7224 -2073.7224 11432.075 -11432.075
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400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
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Loop time of 0.236909 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
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420 1739.6563 -2213.2706 -2213.2706 8556.9364 -8556.9364
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Loop time of 0.0592799 on 1 procs for 20 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
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410 1865.528 -2081.2965 -2081.2965 11369.72 -11369.72
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420 1817.039 -2077.9231 -2077.9231 12284.358 -12284.358
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430 1841.0037 -2079.3779 -2079.3779 12199.662 -12199.662
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440 1933.3949 -2085.4168 -2085.4168 12571.997 -12571.997
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450 1824.2691 -2078.3022 -2078.3022 12475.107 -12475.107
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460 1742.7526 -2073.0352 -2073.0352 13123.36 -13123.36
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470 1904.6385 -2083.8117 -2083.8117 12367.287 -12367.287
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480 1900.8084 -2083.7693 -2083.7693 11586.764 -11586.764
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490 1765.8738 -2075.1817 -2075.1817 11148.626 -11148.626
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500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
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Loop time of 0.236481 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
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520 1818.1562 -2213.3028 -2213.3028 9100.7638 -9100.7638
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Loop time of 0.057071 on 1 procs for 20 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
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510 1855.4317 -2081.7363 -2081.7363 10646.37 -10646.37
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520 1767.2976 -2076.3 -2076.3 11298.884 -11298.884
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530 1800.7868 -2078.8762 -2078.8762 10799.285 -10799.285
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540 1817.9627 -2080.3797 -2080.3797 10703.952 -10703.952
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550 1790.4703 -2078.9532 -2078.9532 11128.572 -11128.572
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560 1808.189 -2080.5096 -2080.5096 10652.116 -10652.116
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570 1830.4747 -2082.3843 -2082.3843 10627.271 -10627.271
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580 1816.8801 -2081.9375 -2081.9375 10664.365 -10664.365
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590 1746.6186 -2077.7546 -2077.7546 11742.416 -11742.416
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600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
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Loop time of 0.233205 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
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620 1761.9264 -2213.3164 -2213.3164 8715.1081 -8715.1081
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Loop time of 0.0507669 on 1 procs for 20 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
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610 1830.7639 -2084.073 -2084.073 11771.278 -11771.278
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620 1769.7037 -2080.4252 -2080.4252 11979.886 -11979.886
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630 1822.9172 -2084.3132 -2084.3132 11300.932 -11300.932
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640 1824.3493 -2084.8166 -2084.8166 10829.863 -10829.863
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650 1733.4412 -2079.2284 -2079.2284 11599.031 -11599.031
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660 1789.5315 -2083.281 -2083.281 12317.055 -12317.055
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670 1854.9044 -2087.957 -2087.957 12396.242 -12396.242
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680 1770.0585 -2082.762 -2082.762 12312.359 -12312.359
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690 1791.3498 -2084.5474 -2084.5474 11710.405 -11710.405
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700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
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Loop time of 0.227964 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
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718 1879.1336 -2213.3003 -2213.3003 9517.1887 -9517.1887
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Loop time of 0.046052 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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700 1879.1336 -2088.3939 -2088.3939 12889.204 -12889.204
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710 1814.1237 -2084.5974 -2084.5974 12285.032 -12285.032
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720 1755.5486 -2081.2365 -2081.2365 12206.775 -12206.775
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730 1775.9721 -2083.0461 -2083.0461 12733.094 -12733.094
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740 1774.9985 -2083.4078 -2083.4078 12653.923 -12653.923
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750 1775.7013 -2083.8599 -2083.8599 12379.764 -12379.764
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760 1776.7454 -2084.2994 -2084.2994 12627.379 -12627.379
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770 1819.9834 -2087.5129 -2087.5129 11631.061 -11631.061
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780 1809.3834 -2087.2039 -2087.2039 11047.665 -11047.665
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790 1714.0167 -2081.2937 -2081.2937 11340.179 -11340.179
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800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
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Loop time of 0.228653 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
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818 1712.7589 -2213.2955 -2213.2955 8376.1803 -8376.1803
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Loop time of 0.0476019 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
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810 1792.7684 -2082.4358 -2082.4358 13429.873 -13429.873
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820 1739.1918 -2078.6129 -2078.6129 13178.104 -13178.104
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830 1864.638 -2083.0747 -2083.0747 12836.897 -12836.897
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840 1765.781 -2081.0309 -2081.0309 13384.756 -13384.756
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850 1752.7636 -2078.0967 -2078.0967 14021.396 -14021.396
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860 1855.6782 -2081.935 -2081.935 13079.266 -13079.266
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870 1819.6679 -2083.4249 -2083.4249 12377.61 -12377.61
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880 1847.0607 -2086.7402 -2086.7402 13476.796 -13476.796
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890 1788.2771 -2086.2175 -2086.2175 12947.672 -12947.672
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900 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
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Loop time of 0.226079 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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800 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
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810 1817.715 -2087.8364 -2087.8364 11341.557 -11341.557
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820 1719.0788 -2081.5392 -2081.5392 10897.597 -10897.597
|
|
830 1676.1893 -2078.8268 -2078.8268 11397.802 -11397.802
|
|
840 1780.9587 -2085.7277 -2085.7277 10862.292 -10862.292
|
|
850 1819.7436 -2088.2381 -2088.2381 11156.469 -11156.469
|
|
860 1718.1718 -2081.4821 -2081.4821 12556.104 -12556.104
|
|
870 1759.3307 -2084.0658 -2084.0658 13115.925 -13115.925
|
|
880 1878.3559 -2091.7336 -2091.7336 12178.258 -12178.258
|
|
890 1807.6117 -2086.9376 -2086.9376 11895.674 -11895.674
|
|
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
|
|
Loop time of 0.227447 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
|
|
920 1746.8208 -2213.2983 -2213.2983 8611.3134 -8611.3134
|
|
Loop time of 0.0549731 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
900 1746.8208 -2081.8053 -2081.8053 12812.552 -12812.552
|
|
910 1792.6751 -2084.6689 -2084.6689 12725.248 -12725.248
|
|
920 1789.7336 -2084.2674 -2084.2674 11813.766 -11813.766
|
|
930 1783.4345 -2083.6379 -2083.6379 11831.318 -11831.318
|
|
940 1713.795 -2078.7772 -2078.7772 11723.525 -11723.525
|
|
950 1711.3789 -2078.256 -2078.256 11640.181 -11640.181
|
|
960 1711.9374 -2077.7861 -2077.7861 12079.854 -12079.854
|
|
970 1759.9375 -2080.3175 -2080.3175 12605.261 -12605.261
|
|
980 1794.9009 -2081.8774 -2081.8774 13293.854 -13293.854
|
|
990 1839.5283 -2084.0415 -2084.0415 14232.329 -14232.329
|
|
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
|
Loop time of 0.229747 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
|
1018 1891.8985 -2213.3115 -2213.3115 9611.9555 -9611.9555
|
|
Loop time of 0.0494201 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
|
1010 1807.931 -2085.4113 -2085.4113 13673.347 -13673.347
|
|
1020 1848.8179 -2087.9387 -2087.9387 12159.14 -12159.14
|
|
1030 1783.9124 -2086.2028 -2086.2028 12085.317 -12085.317
|
|
1040 1802.125 -2085.6618 -2085.6618 13060.527 -13060.527
|
|
1050 1866.9247 -2089.4183 -2089.4183 12550.017 -12550.017
|
|
1060 1727.9726 -2084.048 -2084.048 12894.09 -12894.09
|
|
1070 1797.1898 -2083.1976 -2083.1976 13473.224 -13473.224
|
|
1080 1798.1026 -2082.3986 -2082.3986 13076.343 -13076.343
|
|
1090 1902.6166 -2088.501 -2088.501 13792.144 -13792.144
|
|
1100 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
|
|
Loop time of 0.2302 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
|
|
1010 1750.2024 -2083.9278 -2083.9278 12435.817 -12435.817
|
|
1020 1790.2529 -2085.7919 -2085.7919 12295.779 -12295.779
|
|
1030 1770.1234 -2083.6823 -2083.6823 12925.751 -12925.751
|
|
1040 1766.3321 -2082.6385 -2082.6385 13147.877 -13147.877
|
|
1050 1791.6431 -2083.5004 -2083.5004 13631.61 -13631.61
|
|
1060 1829.9027 -2085.2288 -2085.2288 14240.689 -14240.689
|
|
1070 1859.399 -2086.4419 -2086.4419 14082.458 -14082.458
|
|
1080 1885.6176 -2087.5558 -2087.5558 14640.987 -14640.987
|
|
1090 1886.2609 -2087.1345 -2087.1345 15532.317 -15532.317
|
|
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
|
Loop time of 0.233712 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
|
1118 1790.9433 -2213.2987 -2213.2987 8913.1864 -8913.1864
|
|
Loop time of 0.0476182 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
|
1110 1814.3939 -2081.769 -2081.769 13689.839 -13689.839
|
|
1120 1833.7192 -2082.7815 -2082.7815 13519.243 -13519.243
|
|
1130 1796.837 -2080.1348 -2080.1348 14072.965 -14072.965
|
|
1140 1818.7494 -2081.3921 -2081.3921 13916.101 -13916.101
|
|
1150 1818.9994 -2081.2488 -2081.2488 13140.548 -13140.548
|
|
1160 1761.0556 -2077.2848 -2077.2848 13308.506 -13308.506
|
|
1170 1805.8494 -2080.0847 -2080.0847 13471.127 -13471.127
|
|
1180 1865.5836 -2083.8741 -2083.8741 14278.524 -14278.524
|
|
1190 1890.5694 -2085.4621 -2085.4621 15255.857 -15255.857
|
|
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
|
Loop time of 0.229159 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
|
1219 1871.5608 -2213.3158 -2213.3158 9468.276 -9468.276
|
|
Loop time of 0.0486791 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
|
1210 1868.7203 -2084.2286 -2084.2286 14757.029 -14757.029
|
|
1220 1845.9795 -2082.9747 -2082.9747 13416.768 -13416.768
|
|
1230 1721.0072 -2074.9829 -2074.9829 12653.426 -12653.426
|
|
1240 1728.2984 -2075.6335 -2075.6335 11904.94 -11904.94
|
|
1250 1760.6468 -2077.838 -2077.838 12363.743 -12363.743
|
|
1260 1790.6407 -2079.8354 -2079.8354 13772.489 -13772.489
|
|
1270 1855.4774 -2084.1181 -2084.1181 14259.348 -14259.348
|
|
1280 1909.5179 -2087.7772 -2087.7772 14969.305 -14969.305
|
|
1290 1843.272 -2083.6147 -2083.6147 15655.108 -15655.108
|
|
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
|
Loop time of 0.227929 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
|
1320 1850.0586 -2213.3195 -2213.3195 9322.6568 -9322.6568
|
|
Loop time of 0.052876 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
|
1310 1901.2957 -2088.0828 -2088.0828 14348.338 -14348.338
|
|
1320 1845.8424 -2084.9061 -2084.9061 13222.237 -13222.237
|
|
1330 1703.2439 -2075.9846 -2075.9846 13160.468 -13160.468
|
|
1340 1759.3432 -2080.0715 -2080.0715 12678.444 -12678.444
|
|
1350 1848.0856 -2086.283 -2086.283 12513.213 -12513.213
|
|
1360 1766.9936 -2081.3221 -2081.3221 13413.575 -13413.575
|
|
1370 1759.0589 -2081.1569 -2081.1569 14027.4 -14027.4
|
|
1380 1854.7078 -2087.8131 -2087.8131 13488.284 -13488.284
|
|
1390 1861.4274 -2088.694 -2088.694 13755.794 -13755.794
|
|
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
|
|
Loop time of 0.228036 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
|
|
1418 1786.8881 -2213.2846 -2213.2846 8886.069 -8886.069
|
|
Loop time of 0.0462029 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1786.8881 -2083.1407 -2083.1407 12641.043 -12641.043
|
|
1410 1812.2443 -2085.4259 -2085.4259 13130.596 -13130.596
|
|
1420 1781.5601 -2084.1148 -2084.1148 13794.095 -13794.095
|
|
1430 1816.6843 -2087.3261 -2087.3261 14262.13 -14262.13
|
|
1440 1776.0284 -2085.8037 -2085.8037 13506.678 -13506.678
|
|
1450 1747.7998 -2085.4471 -2085.4471 13056.821 -13056.821
|
|
1460 1778.5134 -2089.39 -2089.39 13266.78 -13266.78
|
|
1470 1840.1712 -2095.8688 -2095.8688 13524.008 -13524.008
|
|
1480 1746.1558 -2092.2341 -2092.2341 12369.096 -12369.096
|
|
1490 1661.5852 -2088.7904 -2088.7904 11360.287 -11360.287
|
|
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
|
|
Loop time of 0.228232 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
|
|
1519 1655.5694 -2213.2819 -2213.2819 7982.3333 -7982.3333
|
|
Loop time of 0.053149 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1655.5694 -2088.1491 -2088.1491 12266.426 -12266.426
|
|
1510 1858.3169 -2102.6683 -2102.6683 11486.74 -11486.74
|
|
1520 1589.6231 -2085.7524 -2085.7524 12341.834 -12341.834
|
|
1530 1569.3501 -2084.7933 -2084.7933 11907.599 -11907.599
|
|
1540 1796.1688 -2099.8918 -2099.8918 10462.273 -10462.273
|
|
1550 1603.8116 -2087.2233 -2087.2233 11406.623 -11406.623
|
|
1560 1542.9429 -2083.0325 -2083.0325 12076.743 -12076.743
|
|
1570 1817.7406 -2100.7606 -2100.7606 11813.995 -11813.995
|
|
1580 1646.4361 -2088.9642 -2088.9642 13492.322 -13492.322
|
|
1590 1632.6599 -2087.4811 -2087.4811 14603.481 -14603.481
|
|
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
|
Loop time of 0.226615 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
|
1619 2009.4138 -2213.2965 -2213.2965 10413.156 -10413.156
|
|
Loop time of 0.0540211 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
|
1610 1697.1733 -2080.6515 -2080.6515 12137.525 -12137.525
|
|
1620 1884.5359 -2085.4978 -2085.4978 12301.761 -12301.761
|
|
1630 1799.0114 -2084.7875 -2084.7875 13001.402 -13001.402
|
|
1640 1822.4374 -2085.6471 -2085.6471 12188.808 -12188.808
|
|
1650 1813.8575 -2085.9718 -2085.9718 11877.305 -11877.305
|
|
1660 1784.9861 -2084.4001 -2084.4001 12331.077 -12331.077
|
|
1670 1847.3065 -2086.9388 -2086.9388 13451.768 -13451.768
|
|
1680 1758.4974 -2083.6409 -2083.6409 12744.573 -12744.573
|
|
1690 1865.6773 -2087.3989 -2087.3989 13885.825 -13885.825
|
|
1700 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
|
|
Loop time of 0.225843 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
|
|
1610 1781.1589 -2085.0991 -2085.0991 11779.473 -11779.473
|
|
1620 1751.0492 -2082.5729 -2082.5729 12098.338 -12098.338
|
|
1630 1750.1596 -2081.9145 -2081.9145 11669.766 -11669.766
|
|
1640 1799.536 -2084.5103 -2084.5103 12073.924 -12073.924
|
|
1650 1788.3038 -2083.0848 -2083.0848 12401.815 -12401.815
|
|
1660 1706.9461 -2077.0226 -2077.0226 11867.225 -11867.225
|
|
1670 1769.7603 -2080.398 -2080.398 11782.054 -11782.054
|
|
1680 1855.9414 -2085.2452 -2085.2452 11953.771 -11953.771
|
|
1690 1794.599 -2080.4156 -2080.4156 12986.207 -12986.207
|
|
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
|
Loop time of 0.228274 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
|
1717 1796.6882 -2213.286 -2213.286 8952.1586 -8952.1586
|
|
Loop time of 0.0419819 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
|
1710 1908.9407 -2086.4998 -2086.4998 13426.557 -13426.557
|
|
1720 1895.1818 -2084.9898 -2084.9898 14259.836 -14259.836
|
|
1730 1821.3737 -2079.6705 -2079.6705 14430.721 -14430.721
|
|
1740 1891.4293 -2083.9221 -2083.9221 12809.819 -12809.819
|
|
1750 1839.7569 -2080.2332 -2080.2332 12449.372 -12449.372
|
|
1760 1742.4817 -2073.6038 -2073.6038 12438.333 -12438.333
|
|
1770 1747.721 -2073.6808 -2073.6808 12684.968 -12684.968
|
|
1780 1840.5898 -2079.4792 -2079.4792 12821.365 -12821.365
|
|
1790 1835.8529 -2078.8524 -2078.8524 12445.058 -12445.058
|
|
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
|
|
Loop time of 0.22941 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
|
|
1820 1839.1137 -2213.3043 -2213.3043 9252.8762 -9252.8762
|
|
Loop time of 0.053638 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1839.1137 -2076.1141 -2076.1141 12851.856 -12851.856
|
|
1810 1847.1948 -2076.4193 -2076.4193 12095.243 -12095.243
|
|
1820 1852.6203 -2076.6095 -2076.6095 12588.549 -12588.549
|
|
1830 1834.9309 -2075.3368 -2075.3368 12532.297 -12532.297
|
|
1840 1781.6431 -2071.7471 -2071.7471 11609.17 -11609.17
|
|
1850 1762.9842 -2070.4212 -2070.4212 11879.69 -11879.69
|
|
1860 1835.9552 -2075.0851 -2075.0851 12540.983 -12540.983
|
|
1870 1921.2641 -2080.5952 -2080.5952 13447.361 -13447.361
|
|
1880 1908.7351 -2079.7868 -2079.7868 13484.028 -13484.028
|
|
1890 1893.6986 -2078.9917 -2078.9917 13954.252 -13954.252
|
|
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
|
Loop time of 0.230401 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
|
1921 1883.1217 -2213.3197 -2213.3197 9553.4902 -9553.4902
|
|
Loop time of 0.0578089 on 1 procs for 21 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
|
1910 1784.5237 -2084.6905 -2084.6905 13389.919 -13389.919
|
|
1920 1731.1905 -2080.6963 -2080.6963 12970.939 -12970.939
|
|
1930 1850.3131 -2084.6718 -2084.6718 13719.542 -13719.542
|
|
1940 1831.2993 -2087.5516 -2087.5516 13434.958 -13434.958
|
|
1950 1743.2339 -2084.7246 -2084.7246 14362.929 -14362.929
|
|
1960 1853.8244 -2089.3655 -2089.3655 13929.842 -13929.842
|
|
1970 1699.1334 -2083.859 -2083.859 13684.756 -13684.756
|
|
1980 1812.1618 -2085.8552 -2085.8552 14478.969 -14478.969
|
|
1990 1802.7775 -2087.2555 -2087.2555 14695.415 -14695.415
|
|
2000 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
|
|
Loop time of 0.22816 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
|
|
1910 1758.6133 -2087.016 -2087.016 13616.046 -13616.046
|
|
1920 1700.711 -2084.2588 -2084.2588 12824.655 -12824.655
|
|
1930 1751.7857 -2088.5085 -2088.5085 12349.562 -12349.562
|
|
1940 1754.9537 -2089.478 -2089.478 12280.371 -12280.371
|
|
1950 1685.603 -2085.509 -2085.509 13197.034 -13197.034
|
|
1960 1713.2304 -2087.7626 -2087.7626 13267.547 -13267.547
|
|
1970 1760.9078 -2091.2137 -2091.2137 13458.047 -13458.047
|
|
1980 1752.4605 -2090.8824 -2090.8824 14025.525 -14025.525
|
|
1990 1783.2844 -2093.0833 -2093.0833 13878.972 -13878.972
|
|
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
|
|
Loop time of 0.227002 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
|
|
2017 1795.4952 -2213.2891 -2213.2891 8939.1137 -8939.1137
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Loop time of 0.041914 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
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2010 1716.471 -2088.9279 -2088.9279 13720.493 -13720.493
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2020 1648.4001 -2084.439 -2084.439 13359.443 -13359.443
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2030 1677.6114 -2086.2033 -2086.2033 13113.177 -13113.177
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2040 1698.0201 -2087.2241 -2087.2241 13276.862 -13276.862
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2050 1732.5808 -2089.0495 -2089.0495 13460.966 -13460.966
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|
2060 1779.8938 -2091.6181 -2091.6181 13393.474 -13393.474
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2070 1764.0047 -2089.9669 -2089.9669 14040.691 -14040.691
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2080 1777.9135 -2090.2448 -2090.2448 14162.157 -14162.157
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|
2090 1772.5816 -2089.2159 -2089.2159 13499.045 -13499.045
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2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
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Loop time of 0.235394 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.28247 Mbytes
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Step Temp PotEng pe Press press
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2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
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2118 1714.5393 -2213.2509 -2213.2509 8384.1471 -8384.1471
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Loop time of 0.0487101 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.59582 Mbytes
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Step Temp PotEng pe Press press
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2100 1714.5393 -2081.5748 -2081.5748 11032.46 -11032.46
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Loop time of 7.44167 on 1 procs for 18 steps with 511 atoms
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PRD stats:
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Dephase time (%) = 1.36759 (18.3775)
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Dynamics time (%) = 4.60674 (61.9046)
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Quench time (%) = 1.02249 (13.7401)
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Other time (%) = 0.0763338 (1.02576)
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|
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Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
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|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 13354 ave 13354 max 13354 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13354
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Ave neighs/atom = 26.1331
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Neighbor list builds = 95
|
|
Dangerous builds = 0
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