forked from lijiext/lammps
632 lines
36 KiB
Groff
632 lines
36 KiB
Groff
LAMMPS (1 Feb 2014)
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Processor partition = 0
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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 0.193601 on 1 procs for 100 steps with 511 atoms
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Pair time (%) = 0.189505 (97.8843)
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Neigh time (%) = 0.001369 (0.707125)
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Comm time (%) = 0.000830412 (0.42893)
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Outpt time (%) = 7.77245e-05 (0.0401467)
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Other time (%) = 0.0018189 (0.939508)
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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 0.0540199 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 1453.2509 -2126.4979 -2126.4979 16449.583 -16449.583
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120 1640.3958 -2113.5727 -2113.5727 18469.616 -18469.616
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130 1765.8167 -2109.1554 -2109.1554 19438.152 -19438.152
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140 1727.5983 -2102.4557 -2102.4557 18703.763 -18703.763
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150 1873.8652 -2105.5049 -2105.5049 18700.015 -18700.015
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160 1740.1521 -2099.9445 -2099.9445 17850.695 -17850.695
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170 1854.5372 -2101.9702 -2101.9702 17723.367 -17723.367
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180 1788.5252 -2099.7644 -2099.7644 17796.757 -17796.757
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190 1782.0313 -2097.2111 -2097.2111 17085.932 -17085.932
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200 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
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Loop time of 0.219058 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 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
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110 1739.6511 -2090.6077 -2090.6077 15948.63 -15948.63
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120 1712.9864 -2087.5346 -2087.5346 16028.758 -16028.758
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130 1632.023 -2080.8455 -2080.8455 16292.761 -16292.761
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140 1733.3057 -2086.0742 -2086.0742 15090.31 -15090.31
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150 1739.3938 -2084.9124 -2084.9124 15081.918 -15081.918
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160 1656.2093 -2077.9071 -2077.9071 16611.003 -16611.003
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170 1734.9792 -2081.5311 -2081.5311 16511.598 -16511.598
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180 1867.0258 -2088.5786 -2088.5786 16517.663 -16517.663
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190 1859.2979 -2086.5014 -2086.5014 15835.134 -15835.134
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200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
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Loop time of 0.226545 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 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
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216 1868.7353 -2213.2677 -2213.2677 9444.9178 -9444.9178
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Loop time of 0.0423551 on 1 procs for 16 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 1868.7353 -2083.245 -2083.245 15572.348 -15572.348
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210 1881.8867 -2082.857 -2082.857 15333.566 -15333.566
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220 1935.757 -2085.3056 -2085.3056 15507.872 -15507.872
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230 1912.3683 -2082.841 -2082.841 14338.661 -14338.661
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240 1753.2588 -2071.6079 -2071.6079 13605.421 -13605.421
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250 1728.2117 -2069.2341 -2069.2341 12820.588 -12820.588
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260 1835.1212 -2075.4787 -2075.4787 11970.037 -11970.037
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270 1760.8425 -2069.7609 -2069.7609 13431.399 -13431.399
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280 1819.1145 -2072.7978 -2072.7978 13843.416 -13843.416
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290 1931.6502 -2079.3975 -2079.3975 14257.316 -14257.316
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300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
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Loop time of 0.233078 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 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
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318 1991.315 -2213.2946 -2213.2946 10290.671 -10290.671
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Loop time of 0.0492001 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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300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
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310 1912.141 -2083.3513 -2083.3513 14100.457 -14100.457
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320 1767.1362 -2080.7508 -2080.7508 13738.15 -13738.15
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330 1893.2627 -2086.4709 -2086.4709 13308.437 -13308.437
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340 1779.3615 -2084.7222 -2084.7222 11290.367 -11290.367
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350 1840.5794 -2087.0052 -2087.0052 12245.306 -12245.306
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360 1712.927 -2080.8869 -2080.8869 11630.287 -11630.287
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370 1795.1829 -2080.1542 -2080.1542 11903.52 -11903.52
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380 1828.9719 -2081.6588 -2081.6588 12611.779 -12611.779
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390 1860.397 -2085.2626 -2085.2626 11645.979 -11645.979
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400 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
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Loop time of 0.235478 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 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
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310 1717.6388 -2079.0268 -2079.0268 10581.957 -10581.957
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320 1789.9235 -2083.2531 -2083.2531 11258.441 -11258.441
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330 1764.9794 -2081.0181 -2081.0181 11462.171 -11462.171
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340 1726.7798 -2077.8759 -2077.8759 11685.977 -11685.977
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350 1794.5158 -2081.6454 -2081.6454 11583.204 -11583.204
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360 1808.19 -2081.8003 -2081.8003 12387.732 -12387.732
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370 1858.3457 -2084.3825 -2084.3825 13197.68 -13197.68
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380 1906.8872 -2086.92 -2086.92 13054.839 -13054.839
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390 1848.16 -2082.5114 -2082.5114 13515.286 -13515.286
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400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
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Loop time of 0.235724 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 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
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417 1820.8925 -2213.2897 -2213.2897 9117.3067 -9117.3067
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Loop time of 0.0444851 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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400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
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410 1847.8771 -2081.6391 -2081.6391 12838.569 -12838.569
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420 1782.8346 -2076.9831 -2076.9831 12294.226 -12294.226
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430 1758.055 -2074.9742 -2074.9742 11409.107 -11409.107
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440 1849.7159 -2080.6063 -2080.6063 11615.729 -11615.729
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450 1869.1231 -2081.506 -2081.506 12455.826 -12455.826
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460 1790.313 -2075.9994 -2075.9994 13049.633 -13049.633
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470 1815.1995 -2077.3516 -2077.3516 13045.061 -13045.061
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480 1880.6611 -2081.396 -2081.396 11970.764 -11970.764
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490 1815.7853 -2076.9102 -2076.9102 12251.974 -12251.974
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500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
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Loop time of 0.237723 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 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
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517 1864.8064 -2213.2124 -2213.2124 9411.2128 -9411.2128
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Loop time of 0.044066 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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500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
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510 1834.5308 -2077.9186 -2077.9186 12623.531 -12623.531
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520 1821.9414 -2077.0496 -2077.0496 13905.708 -13905.708
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530 1926.5524 -2083.9748 -2083.9748 14022.223 -14022.223
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540 1900.0475 -2082.3932 -2082.3932 13519.516 -13519.516
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550 1844.7474 -2079.0522 -2079.0522 13017.172 -13017.172
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560 1851.9925 -2079.9135 -2079.9135 12830.136 -12830.136
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570 1817.9413 -2078.1133 -2078.1133 12446.332 -12446.332
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580 1765.4615 -2075.1011 -2075.1011 11172.734 -11172.734
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590 1841.9645 -2080.5964 -2080.5964 11252.344 -11252.344
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600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
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Loop time of 0.232043 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 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
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619 1832.5281 -2213.2705 -2213.2705 9195.2704 -9195.2704
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Loop time of 0.0436239 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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600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
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610 1787.5429 -2078.0256 -2078.0256 13240.463 -13240.463
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620 1823.7995 -2080.9486 -2080.9486 12375.051 -12375.051
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630 1853.2062 -2083.4589 -2083.4589 12983.625 -12983.625
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640 1834.2035 -2082.851 -2082.851 13067.13 -13067.13
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650 1789.0195 -2080.5378 -2080.5378 12947.796 -12947.796
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660 1805.2876 -2082.2756 -2082.2756 12528.317 -12528.317
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670 1839.5253 -2085.2087 -2085.2087 12508.998 -12508.998
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680 1819.135 -2084.6004 -2084.6004 12615.631 -12615.631
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690 1742.0477 -2080.2199 -2080.2199 12867.541 -12867.541
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700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
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Loop time of 0.225684 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 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
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716 1771.846 -2213.2414 -2213.2414 8780.9495 -8780.9495
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Loop time of 0.036298 on 1 procs for 16 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 1771.846 -2088.3939 -2088.3939 12152.346 -12152.346
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710 1762.7562 -2088.4048 -2088.4048 11588.828 -11588.828
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720 1677.307 -2083.3065 -2083.3065 10323.038 -10323.038
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730 1638.8947 -2081.1322 -2081.1322 10662.708 -10662.708
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740 1733.4188 -2087.5736 -2087.5736 11190.078 -11190.078
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750 1745.235 -2088.4473 -2088.4473 12275.541 -12275.541
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760 1799.948 -2092.108 -2092.108 13287.26 -13287.26
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770 1805.9054 -2092.5319 -2092.5319 14221.436 -14221.436
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780 1802.4038 -2092.3583 -2092.3583 13453.411 -13453.411
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790 1728.5017 -2087.5173 -2087.5173 12749.412 -12749.412
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800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
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Loop time of 0.226421 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 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
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817 1695.7727 -2213.2643 -2213.2643 8256.0666 -8256.0666
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Loop time of 0.04529 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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800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
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810 1723.8878 -2077.4775 -2077.4775 14056.576 -14056.576
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820 1819.4569 -2078.5591 -2078.5591 14126.224 -14126.224
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830 1857.684 -2082.1666 -2082.1666 13988.119 -13988.119
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840 1817.2451 -2083.1231 -2083.1231 13507.31 -13507.31
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850 1801.7367 -2083.0485 -2083.0485 13398.987 -13398.987
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860 1800.2129 -2082.8677 -2082.8677 13538.068 -13538.068
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870 1829.4598 -2084.6232 -2084.6232 13353.506 -13353.506
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880 1713.8058 -2078.7287 -2078.7287 12668.351 -12668.351
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890 1801.1051 -2078.5303 -2078.5303 12620.955 -12620.955
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900 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
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Loop time of 0.227319 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 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
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810 1875.9494 -2083.067 -2083.067 12404.086 -12404.086
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820 1765.2324 -2075.6435 -2075.6435 12708.749 -12708.749
|
|
830 1805.1712 -2078.1447 -2078.1447 12187.198 -12187.198
|
|
840 1899.9714 -2084.2726 -2084.2726 12555.644 -12555.644
|
|
850 1823.6926 -2079.2062 -2079.2062 12933.086 -12933.086
|
|
860 1809.2646 -2078.2623 -2078.2623 11742.131 -11742.131
|
|
870 1909.7967 -2084.9627 -2084.9627 11229.754 -11229.754
|
|
880 1764.4244 -2075.5143 -2075.5143 11457.095 -11457.095
|
|
890 1771.6808 -2076.1399 -2076.1399 11453.854 -11453.854
|
|
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
|
|
Loop time of 0.22751 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
|
|
919 1865.5698 -2213.3124 -2213.3124 9426.4803 -9426.4803
|
|
Loop time of 0.0489779 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
900 1865.5698 -2081.8053 -2081.8053 13628.128 -13628.128
|
|
910 1841.8133 -2080.4515 -2080.4515 13654.3 -13654.3
|
|
920 1749.7144 -2074.6188 -2074.6188 12839.204 -12839.204
|
|
930 1821.6017 -2079.6013 -2079.6013 12167.782 -12167.782
|
|
940 1780.9248 -2077.1578 -2077.1578 12235.554 -12235.554
|
|
950 1762.8345 -2076.2012 -2076.2012 11833.919 -11833.919
|
|
960 1806.203 -2079.2727 -2079.2727 12022.387 -12022.387
|
|
970 1804.2459 -2079.3716 -2079.3716 12365.406 -12365.406
|
|
980 1761.8387 -2076.7964 -2076.7964 12458.703 -12458.703
|
|
990 1836.2958 -2081.9304 -2081.9304 12598.164 -12598.164
|
|
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
|
Loop time of 0.227019 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
|
1017 1865.0257 -2213.2668 -2213.2668 9416.317 -9416.317
|
|
Loop time of 0.0422699 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
|
1010 1761.782 -2083.3408 -2083.3408 12613.089 -12613.089
|
|
1020 1770.1696 -2081.6751 -2081.6751 12434.518 -12434.518
|
|
1030 1768.5769 -2079.8994 -2079.8994 12854.085 -12854.085
|
|
1040 1792.1357 -2079.6761 -2079.6761 12773.174 -12773.174
|
|
1050 1806.4749 -2080.3993 -2080.3993 13958.637 -13958.637
|
|
1060 1845.1324 -2083.7096 -2083.7096 13427.182 -13427.182
|
|
1070 1876.1853 -2089.1565 -2089.1565 12775.944 -12775.944
|
|
1080 1765.8044 -2087.3727 -2087.3727 12387.705 -12387.705
|
|
1090 1838.2298 -2090.426 -2090.426 12939.571 -12939.571
|
|
1100 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
|
|
Loop time of 0.229601 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
|
|
1010 1772.8609 -2089.6666 -2089.6666 12540.188 -12540.188
|
|
1020 1770.1379 -2089.9786 -2089.9786 12184.488 -12184.488
|
|
1030 1656.6786 -2082.9255 -2082.9255 12022.316 -12022.316
|
|
1040 1702.4827 -2086.2684 -2086.2684 10641.654 -10641.654
|
|
1050 1674.8977 -2084.6421 -2084.6421 11257.979 -11257.979
|
|
1060 1676.1205 -2084.7766 -2084.7766 12111.764 -12111.764
|
|
1070 1778.8497 -2091.4724 -2091.4724 12971.534 -12971.534
|
|
1080 1779.3081 -2091.3613 -2091.3613 12566.776 -12566.776
|
|
1090 1668.192 -2083.8243 -2083.8243 12813.326 -12813.326
|
|
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
|
Loop time of 0.232132 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
|
1116 1754.5887 -2213.2659 -2213.2659 8660.0106 -8660.0106
|
|
Loop time of 0.0410199 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
|
1110 1848.3952 -2094.8662 -2094.8662 12871.151 -12871.151
|
|
1120 1738.0586 -2087.0603 -2087.0603 13998.616 -13998.616
|
|
1130 1728.3695 -2085.8036 -2085.8036 14319.362 -14319.362
|
|
1140 1841.826 -2092.4967 -2092.4967 13691.837 -13691.837
|
|
1150 1797.9782 -2088.7251 -2088.7251 13942.683 -13942.683
|
|
1160 1783.6033 -2086.8622 -2086.8622 13738.416 -13738.416
|
|
1170 1807.3027 -2087.4147 -2087.4147 13420.976 -13420.976
|
|
1180 1815.9792 -2086.9303 -2086.9303 12722.057 -12722.057
|
|
1190 1739.4179 -2080.8105 -2080.8105 12854.023 -12854.023
|
|
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
|
Loop time of 0.226831 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
|
1218 1761.8697 -2213.3017 -2213.3017 8713.6317 -8713.6317
|
|
Loop time of 0.0469732 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
|
1210 1760.7244 -2079.9528 -2079.9528 12012.593 -12012.593
|
|
1220 1752.9287 -2078.2871 -2078.2871 11916.806 -11916.806
|
|
1230 1838.3629 -2082.7918 -2082.7918 12841.149 -12841.149
|
|
1240 1870.3467 -2083.881 -2083.881 13974.686 -13974.686
|
|
1250 1781.4455 -2077.1866 -2077.1866 13743.967 -13743.967
|
|
1260 1829.5891 -2079.6638 -2079.6638 12847.61 -12847.61
|
|
1270 1859.3421 -2081.0235 -2081.0235 12227.579 -12227.579
|
|
1280 1778.2976 -2075.2099 -2075.2099 12092.041 -12092.041
|
|
1290 1802.5006 -2076.4007 -2076.4007 12166.805 -12166.805
|
|
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
|
Loop time of 0.228306 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
|
1319 1858.5552 -2213.2905 -2213.2905 9377.5263 -9377.5263
|
|
Loop time of 0.052316 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
|
1310 1883.892 -2081.1414 -2081.1414 13154.969 -13154.969
|
|
1320 1918.1413 -2083.2747 -2083.2747 14133.403 -14133.403
|
|
1330 1939.2365 -2084.7147 -2084.7147 14302.027 -14302.027
|
|
1340 1866.4525 -2080.1222 -2080.1222 14374.257 -14374.257
|
|
1350 1810.4562 -2076.7079 -2076.7079 12997.156 -12997.156
|
|
1360 1814.6292 -2077.2746 -2077.2746 11910.098 -11910.098
|
|
1370 1755.1167 -2073.6137 -2073.6137 11855.888 -11855.888
|
|
1380 1782.5531 -2075.6399 -2075.6399 12156.35 -12156.35
|
|
1390 1816.7724 -2078.0849 -2078.0849 12765.305 -12765.305
|
|
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
|
|
Loop time of 0.226051 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
|
|
1418 1837.2515 -2213.2909 -2213.2909 9231.4256 -9231.4256
|
|
Loop time of 0.045156 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1837.2515 -2083.1407 -2083.1407 12986.943 -12986.943
|
|
1410 1822.713 -2082.4248 -2082.4248 14004.789 -14004.789
|
|
1420 1832.5229 -2083.3398 -2083.3398 15470.52 -15470.52
|
|
1430 1914.5807 -2089.0996 -2089.0996 15354.125 -15354.125
|
|
1440 1857.9286 -2085.8454 -2085.8454 13988.104 -13988.104
|
|
1450 1754.4226 -2079.5406 -2079.5406 13819.892 -13819.892
|
|
1460 1818.444 -2084.2673 -2084.2673 12996.924 -12996.924
|
|
1470 1825.4699 -2085.2741 -2085.2741 12289.466 -12289.466
|
|
1480 1723.4843 -2079.0743 -2079.0743 12726.17 -12726.17
|
|
1490 1818.4232 -2085.8377 -2085.8377 12243.424 -12243.424
|
|
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
|
|
Loop time of 0.228146 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
|
|
1519 1808.3404 -2213.302 -2213.302 9037.7704 -9037.7704
|
|
Loop time of 0.0519381 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1808.3404 -2088.1491 -2088.1491 13315.668 -13315.668
|
|
1510 1935.1323 -2097.1896 -2097.1896 13464.858 -13464.858
|
|
1520 1678.3356 -2081.0029 -2081.0029 13813.289 -13813.289
|
|
1530 1740.6495 -2085.7701 -2085.7701 12852.328 -12852.328
|
|
1540 1858.7458 -2094.2425 -2094.2425 11105.92 -11105.92
|
|
1550 1599.0288 -2077.7804 -2077.7804 10438.389 -10438.389
|
|
1560 1555.965 -2075.3756 -2075.3756 11066.476 -11066.476
|
|
1570 1782.1645 -2090.5618 -2090.5618 11513.89 -11513.89
|
|
1580 1639.6945 -2081.3242 -2081.3242 13028.031 -13028.031
|
|
1590 1706.6709 -2085.7625 -2085.7625 13989.78 -13989.78
|
|
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
|
Loop time of 0.226441 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
|
1617 2022.0741 -2213.2036 -2213.2036 10476.808 -10476.808
|
|
Loop time of 0.0424151 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
|
1610 1709.9018 -2082.1738 -2082.1738 11779.399 -11779.399
|
|
1620 1843.2806 -2085.0227 -2085.0227 12079.368 -12079.368
|
|
1630 1781.7944 -2083.8272 -2083.8272 11339.308 -11339.308
|
|
1640 1858.9199 -2087.7445 -2087.7445 11680.172 -11680.172
|
|
1650 1676.4808 -2079.6354 -2079.6354 10807.862 -10807.862
|
|
1660 1784.4381 -2078.5909 -2078.5909 10825.528 -10825.528
|
|
1670 1797.7974 -2078.4044 -2078.4044 11402.613 -11402.613
|
|
1680 1832.5315 -2080.5079 -2080.5079 12031.263 -12031.263
|
|
1690 1859.9425 -2084.4511 -2084.4511 12027.239 -12027.239
|
|
1700 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
|
|
Loop time of 0.226718 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
|
|
1610 1719.0554 -2079.054 -2079.054 11178.847 -11178.847
|
|
1620 1785.874 -2083.3136 -2083.3136 11151.584 -11151.584
|
|
1630 1709.212 -2078.0262 -2078.0262 11909.487 -11909.487
|
|
1640 1724.909 -2078.7337 -2078.7337 12338.207 -12338.207
|
|
1650 1851.0445 -2086.6016 -2086.6016 13182.101 -13182.101
|
|
1660 1877.9938 -2087.9289 -2087.9289 13545.96 -13545.96
|
|
1670 1859.7098 -2086.3587 -2086.3587 13586.735 -13586.735
|
|
1680 1856.0077 -2085.8266 -2085.8266 13326.439 -13326.439
|
|
1690 1852.5537 -2085.3781 -2085.3781 12829.132 -12829.132
|
|
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
|
Loop time of 0.229575 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
|
1719 1781.9012 -2213.2828 -2213.2828 8850.0906 -8850.0906
|
|
Loop time of 0.0428071 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
|
1710 1744.9008 -2077.9268 -2077.9268 11732.091 -11732.091
|
|
1720 1752.0816 -2078.1361 -2078.1361 11741.531 -11741.531
|
|
1730 1828.2888 -2082.842 -2082.842 11720.773 -11720.773
|
|
1740 1786.3351 -2079.7361 -2079.7361 12450.459 -12450.459
|
|
1750 1778.8339 -2078.8936 -2078.8936 13103.956 -13103.956
|
|
1760 1869.5607 -2084.4952 -2084.4952 13328.105 -13328.105
|
|
1770 1901.6696 -2086.2777 -2086.2777 13723.6 -13723.6
|
|
1780 1863.4556 -2083.5556 -2083.5556 14468.139 -14468.139
|
|
1790 1783.3884 -2078.1381 -2078.1381 14221.764 -14221.764
|
|
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
|
|
Loop time of 0.227294 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
|
|
1819 1808.5452 -2213.309 -2213.309 9036.9782 -9036.9782
|
|
Loop time of 0.0526731 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1808.5452 -2076.1141 -2076.1141 12641.91 -12641.91
|
|
1810 1782.0254 -2074.2029 -2074.2029 11987.656 -11987.656
|
|
1820 1834.1279 -2077.4569 -2077.4569 11478.352 -11478.352
|
|
1830 1791.6785 -2074.4904 -2074.4904 11268.276 -11268.276
|
|
1840 1710.0109 -2068.909 -2068.909 10673.193 -10673.193
|
|
1850 1793.8245 -2074.1497 -2074.1497 11497.954 -11497.954
|
|
1860 1876.3222 -2079.2504 -2079.2504 12338.777 -12338.777
|
|
1870 1854.3831 -2077.5204 -2077.5204 13414.981 -13414.981
|
|
1880 1873.4141 -2078.5705 -2078.5705 13586.534 -13586.534
|
|
1890 1905.1875 -2080.5343 -2080.5343 13730.745 -13730.745
|
|
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
|
Loop time of 0.228464 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
|
1920 1928.0686 -2213.2849 -2213.2849 9852.9888 -9852.9888
|
|
Loop time of 0.0547359 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
|
1910 1792.83 -2084.9923 -2084.9923 14194.264 -14194.264
|
|
1920 1848.1085 -2088.3062 -2088.3062 14021.427 -14021.427
|
|
1930 1801.6152 -2088.6097 -2088.6097 12402.211 -12402.211
|
|
1940 1728.0714 -2084.0635 -2084.0635 12172.687 -12172.687
|
|
1950 1873.5978 -2089.1424 -2089.1424 12450.15 -12450.15
|
|
1960 1750.3387 -2086.13 -2086.13 11887.665 -11887.665
|
|
1970 1810.8301 -2087.1529 -2087.1529 12874.661 -12874.661
|
|
1980 1698.2365 -2080.73 -2080.73 12126.298 -12126.298
|
|
1990 1825.6087 -2082.7204 -2082.7204 12862.535 -12862.535
|
|
2000 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
|
|
Loop time of 0.22565 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59582 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
|
|
1910 1792.7661 -2082.8528 -2082.8528 12367.878 -12367.878
|
|
1920 1800.2311 -2083.6545 -2083.6545 11883.087 -11883.087
|
|
1930 1804.2647 -2084.2645 -2084.2645 12020.625 -12020.625
|
|
1940 1854.7421 -2088.0162 -2088.0162 12265.553 -12265.553
|
|
1950 1748.1756 -2081.4807 -2081.4807 12398.959 -12398.959
|
|
1960 1715.3022 -2079.7847 -2079.7847 11986.482 -11986.482
|
|
1970 1809.2371 -2086.4247 -2086.4247 11679.461 -11679.461
|
|
1980 1800.4344 -2086.3399 -2086.3399 12025.457 -12025.457
|
|
1990 1697.0311 -2080.0216 -2080.0216 12687.338 -12687.338
|
|
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
|
|
Loop time of 0.225269 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
|
|
2019 1742.3339 -2213.2888 -2213.2888 8577.2768 -8577.2768
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Loop time of 0.0516479 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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2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
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2010 1819.1825 -2088.9481 -2088.9481 10969.804 -10969.804
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|
2020 1688.1794 -2080.7333 -2080.7333 12075.819 -12075.819
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2030 1742.9277 -2084.7042 -2084.7042 12353.472 -12353.472
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2040 1852.3585 -2092.2678 -2092.2678 12215.689 -12215.689
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|
2050 1752.6535 -2086.0967 -2086.0967 12274.557 -12274.557
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|
2060 1678.177 -2081.5424 -2081.5424 12559.192 -12559.192
|
|
2070 1796.9922 -2089.6689 -2089.6689 12144.946 -12144.946
|
|
2080 1801.5169 -2090.2547 -2090.2547 12446.852 -12446.852
|
|
2090 1759.1092 -2087.7653 -2087.7653 12345.933 -12345.933
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|
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
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Loop time of 0.234734 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 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
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2117 1761.5053 -2213.3069 -2213.3069 8711.9275 -8711.9275
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Loop time of 0.0468659 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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2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026
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Loop time of 7.44176 on 1 procs for 17 steps with 511 atoms
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PRD stats:
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Dephase time (%) = 1.36382 (18.3266)
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Dynamics time (%) = 4.58499 (61.6117)
|
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Quench time (%) = 0.925114 (12.4314)
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Other time (%) = 0.0727496 (0.977587)
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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
|
|
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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|
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Total # of neighbors = 13354
|
|
Ave neighs/atom = 26.1331
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Neighbor list builds = 96
|
|
Dangerous builds = 0
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