forked from lijiext/lammps
631 lines
36 KiB
Groff
631 lines
36 KiB
Groff
LAMMPS (10 Jan 2012)
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Processor partition = 3
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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 = 2.02216 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 0.200245 on 1 procs for 100 steps with 511 atoms
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Pair time (%) = 0.196106 (97.9332)
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Neigh time (%) = 0.00138807 (0.693188)
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Comm time (%) = 0.000854492 (0.426724)
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Outpt time (%) = 7.39098e-05 (0.0369097)
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Other time (%) = 0.00182223 (0.910002)
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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:199)
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Memory usage per processor = 3.73877 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 0.0545528 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.58618 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 1495.0763 -2129.2427 -2129.2427 17292.034 -17292.034
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120 1695.6936 -2119.9568 -2119.9568 19395.276 -19395.276
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130 1720.2165 -2112.5918 -2112.5918 19379.647 -19379.647
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140 1792.9012 -2110.2027 -2110.2027 20162.681 -20162.681
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150 1826.4633 -2110.1906 -2110.1906 19821.473 -19821.473
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160 1707.1346 -2102.4592 -2102.4592 19283.638 -19283.638
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170 1889.7308 -2106.7875 -2106.7875 19121.04 -19121.04
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180 1726.1399 -2100.5051 -2100.5051 17912.961 -17912.961
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190 1725.2909 -2094.183 -2094.183 17836.706 -17836.706
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200 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
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Loop time of 0.220981 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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100 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
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110 1749.1865 -2088.09 -2088.09 17886.987 -17886.987
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120 1730.091 -2085.5138 -2085.5138 16298.238 -16298.238
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130 1725.5695 -2083.8602 -2083.8602 14810.515 -14810.515
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140 1742.8337 -2083.604 -2083.604 14304.4 -14304.4
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150 1755.1691 -2082.9974 -2082.9974 14289.749 -14289.749
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160 1730.1652 -2079.9294 -2079.9294 14796.483 -14796.483
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170 1746.47 -2079.5667 -2079.5667 14891.286 -14891.286
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180 1867.6791 -2086.0994 -2086.0994 15143.089 -15143.089
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190 1826.3577 -2081.9693 -2081.9693 14842.324 -14842.324
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200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
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Loop time of 0.227842 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
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218 1890.4086 -2213.3051 -2213.3051 9595.2117 -9595.2117
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Loop time of 0.0460188 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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200 1890.4086 -2083.245 -2083.245 15721.201 -15721.201
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210 1895.0321 -2082.3794 -2082.3794 16182.652 -16182.652
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220 1967.6529 -2086.173 -2086.173 15532.872 -15532.872
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230 1820.3126 -2075.6591 -2075.6591 15093.435 -15093.435
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240 1713.4056 -2067.9324 -2067.9324 14623.702 -14623.702
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250 1806.5325 -2073.3192 -2073.3192 13241.861 -13241.861
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260 1838.2185 -2074.62 -2074.62 12793.039 -12793.039
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270 1796.1907 -2071.1002 -2071.1002 13382.202 -13382.202
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280 1855.3253 -2074.2821 -2074.2821 14014.125 -14014.125
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290 1915.1832 -2077.5543 -2077.5543 15817.805 -15817.805
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300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
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Loop time of 0.231957 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
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320 1943.8007 -2213.3262 -2213.3262 9968.2615 -9968.2615
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Loop time of 0.054142 on 1 procs for 20 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
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310 1830.358 -2077.8168 -2077.8168 14980.856 -14980.856
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320 1816.8748 -2078.525 -2078.525 14548.875 -14548.875
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330 1812.5384 -2078.949 -2078.949 13614.012 -13614.012
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340 1854.3003 -2082.1223 -2082.1223 13185.902 -13185.902
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350 1853.1764 -2085.2567 -2085.2567 12110.408 -12110.408
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360 1853.1119 -2088.4344 -2088.4344 12224.055 -12224.055
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370 1837.6042 -2090.6376 -2090.6376 11312.576 -11312.576
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380 1790.0042 -2089.7364 -2089.7364 11726.39 -11726.39
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390 1704.071 -2083.1405 -2083.1405 11697.254 -11697.254
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400 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
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Loop time of 0.225539 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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300 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
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310 1818.7058 -2083.7777 -2083.7777 13364.201 -13364.201
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320 1784.6932 -2081.2738 -2081.2738 13319.356 -13319.356
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330 1781.3136 -2080.7661 -2080.7661 12726.586 -12726.586
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340 1850.504 -2085.0411 -2085.0411 12804.72 -12804.72
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350 1806.9896 -2081.9086 -2081.9086 12799.418 -12799.418
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360 1797.0754 -2081.008 -2081.008 12932.182 -12932.182
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370 1939.3485 -2090.1815 -2090.1815 12022.081 -12022.081
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380 1833.459 -2083.0989 -2083.0989 12722.114 -12722.114
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390 1767.2468 -2078.7079 -2078.7079 12994.83 -12994.83
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400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
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Loop time of 0.226355 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
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418 1840.9497 -2213.3059 -2213.3059 9257.8757 -9257.8757
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Loop time of 0.0465908 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
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410 1825.8375 -2082.5217 -2082.5217 12012.844 -12012.844
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420 1723.3215 -2075.7602 -2075.7602 11394.557 -11394.557
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430 1764.1446 -2078.4055 -2078.4055 9429.6621 -9429.6621
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440 1722.8256 -2075.5423 -2075.5423 10622.932 -10622.932
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450 1746.9424 -2076.92 -2076.92 11529.679 -11529.679
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460 1837.7686 -2082.6258 -2082.6258 12192.008 -12192.008
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470 1853.9148 -2083.4249 -2083.4249 13244.632 -13244.632
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480 1853.6885 -2083.2159 -2083.2159 14116.299 -14116.299
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490 1915.2224 -2087.1642 -2087.1642 14632.565 -14632.565
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500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
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Loop time of 0.224752 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
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519 1936.7625 -2213.3032 -2213.3032 9913.4596 -9913.4596
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Loop time of 0.0457649 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
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510 1834.5516 -2082.0916 -2082.0916 13945.662 -13945.662
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520 1805.8538 -2080.48 -2080.48 11915.304 -11915.304
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530 1719.5829 -2075.0416 -2075.0416 10641.83 -10641.83
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540 1700.9425 -2073.9843 -2073.9843 10638.084 -10638.084
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550 1721.0296 -2075.3479 -2075.3479 10855.732 -10855.732
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560 1792.256 -2080.0028 -2080.0028 10718.277 -10718.277
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570 1816.469 -2081.5215 -2081.5215 12281.721 -12281.721
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580 1898.1645 -2086.8779 -2086.8779 13891.519 -13891.519
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590 1909.9896 -2087.7381 -2087.7381 15407.945 -15407.945
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600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
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Loop time of 0.227344 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
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620 1905.9376 -2213.3226 -2213.3226 9705.2581 -9705.2581
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Loop time of 0.0512102 on 1 procs for 20 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
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610 1898.495 -2087.6161 -2087.6161 13863.644 -13863.644
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620 1873.699 -2086.5202 -2086.5202 11778.817 -11778.817
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630 1744.3676 -2078.5837 -2078.5837 11019.865 -11019.865
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640 1681.2181 -2074.9263 -2074.9263 9815.9404 -9815.9404
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650 1707.9678 -2077.065 -2077.065 10236.708 -10236.708
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660 1719.4888 -2078.0855 -2078.0855 10716.295 -10716.295
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670 1694.7476 -2076.6002 -2076.6002 10237.649 -10237.649
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680 1773.8128 -2081.8591 -2081.8591 12034.22 -12034.22
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690 1832.6905 -2085.7381 -2085.7381 12268.403 -12268.403
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700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
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Loop time of 0.22911 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
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718 1872.2418 -2213.2732 -2213.2732 9469.3455 -9469.3455
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Loop time of 0.047549 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
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710 1856.1726 -2087.4734 -2087.4734 12587.6 -12587.6
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720 1809.0844 -2084.5719 -2084.5719 11962.825 -11962.825
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730 1813.7498 -2085.1228 -2085.1228 12275.918 -12275.918
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740 1778.4404 -2083.0339 -2083.0339 12609.945 -12609.945
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750 1793.7621 -2084.2846 -2084.2846 12022.021 -12022.021
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760 1756.218 -2082.0146 -2082.0146 11970.105 -11970.105
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770 1788.1399 -2084.3038 -2084.3038 11486.204 -11486.204
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780 1752.5386 -2082.1061 -2082.1061 11773.768 -11773.768
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790 1737.5719 -2081.2139 -2081.2139 12812.397 -12812.397
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800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
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Loop time of 0.227638 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
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817 1760.5292 -2213.2818 -2213.2818 8701.2542 -8701.2542
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Loop time of 0.0444729 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
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810 1824.7855 -2084.3929 -2084.3929 13668.719 -13668.719
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820 1712.4425 -2078.6074 -2078.6074 12847.66 -12847.66
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830 1875.2236 -2083.5586 -2083.5586 12721.192 -12721.192
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840 1802.2145 -2083.7392 -2083.7392 11989.282 -11989.282
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850 1820.2177 -2085.1324 -2085.1324 11057.193 -11057.193
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860 1730.3595 -2080.5914 -2080.5914 11507.405 -11507.405
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870 1809.9784 -2081.2823 -2081.2823 12298.894 -12298.894
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880 1803.9222 -2081.5723 -2081.5723 11947.359 -11947.359
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890 1757.0085 -2078.7491 -2078.7491 12561.76 -12561.76
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900 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
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Loop time of 0.227705 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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800 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
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810 1806.5101 -2079.1895 -2079.1895 11903.119 -11903.119
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820 1785.2438 -2077.8038 -2077.8038 11702.485 -11702.485
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830 1781.1685 -2077.5303 -2077.5303 12703.961 -12703.961
|
|
840 1863.47 -2082.9537 -2082.9537 13361.794 -13361.794
|
|
850 1879.7765 -2084.0849 -2084.0849 14480.503 -14480.503
|
|
860 1906.2551 -2086.0185 -2086.0185 14752.263 -14752.263
|
|
870 1882.1344 -2084.7545 -2084.7545 15091.996 -15091.996
|
|
880 1868.6595 -2084.3355 -2084.3355 14227.917 -14227.917
|
|
890 1806.8883 -2080.8098 -2080.8098 13418.625 -13418.625
|
|
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
|
Loop time of 0.226983 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
|
917 1813.034 -2213.2328 -2213.2328 9058.7627 -9058.7627
|
|
Loop time of 0.043222 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
|
910 1790.47 -2080.925 -2080.925 13187.347 -13187.347
|
|
920 1773.8688 -2080.4392 -2080.4392 12634.894 -12634.894
|
|
930 1785.9855 -2081.8252 -2081.8252 12561.505 -12561.505
|
|
940 1801.3588 -2083.4277 -2083.4277 12028.691 -12028.691
|
|
950 1778.6138 -2082.521 -2082.521 12646.355 -12646.355
|
|
960 1764.4699 -2082.1518 -2082.1518 11945.626 -11945.626
|
|
970 1778.2914 -2083.5962 -2083.5962 11676.59 -11676.59
|
|
980 1763.0077 -2083.0977 -2083.0977 12675.07 -12675.07
|
|
990 1724.8156 -2081.0275 -2081.0275 12706.385 -12706.385
|
|
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
|
Loop time of 0.227145 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
|
1019 1789.1021 -2213.3142 -2213.3142 8903.9364 -8903.9364
|
|
Loop time of 0.0538819 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
|
1010 1803.5662 -2086.2788 -2086.2788 12296.832 -12296.832
|
|
1020 1721.4631 -2081.4632 -2081.4632 12617.022 -12617.022
|
|
1030 1901.5059 -2088.5616 -2088.5616 13322.949 -13322.949
|
|
1040 1790.4919 -2088.3943 -2088.3943 11842.661 -11842.661
|
|
1050 1728.9375 -2084.1491 -2084.1491 11186.843 -11186.843
|
|
1060 1822.9805 -2086.1115 -2086.1115 11654.623 -11654.623
|
|
1070 1793.5987 -2086.1655 -2086.1655 11565.879 -11565.879
|
|
1080 1774.9684 -2085.0099 -2085.0099 11788.082 -11788.082
|
|
1090 1875.45 -2090.5357 -2090.5357 12023.082 -12023.082
|
|
1100 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
|
|
Loop time of 0.226134 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
|
|
1010 1751.5551 -2088.5144 -2088.5144 11418.611 -11418.611
|
|
1020 1783.4529 -2091.1906 -2091.1906 11869.563 -11869.563
|
|
1030 1724.468 -2087.853 -2087.853 11660.095 -11660.095
|
|
1040 1700.0952 -2086.721 -2086.721 10696.55 -10696.55
|
|
1050 1760.1423 -2091.0982 -2091.0982 9178.1354 -9178.1354
|
|
1060 1644.0734 -2083.7826 -2083.7826 9093.1125 -9093.1125
|
|
1070 1613.8056 -2081.9631 -2081.9631 9591.8493 -9591.8493
|
|
1080 1709.8502 -2088.2878 -2088.2878 9538.5577 -9538.5577
|
|
1090 1676.8021 -2085.9346 -2085.9346 10766.925 -10766.925
|
|
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
|
Loop time of 0.227753 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
|
1117 1718.403 -2213.2587 -2213.2587 8409.3544 -8409.3544
|
|
Loop time of 0.044637 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
|
1110 1765.1951 -2090.924 -2090.924 10989.261 -10989.261
|
|
1120 1739.4922 -2088.58 -2088.58 11689.558 -11689.558
|
|
1130 1727.0447 -2086.942 -2086.942 12283.035 -12283.035
|
|
1140 1785.7915 -2089.784 -2089.784 11818.431 -11818.431
|
|
1150 1809.8869 -2090.1546 -2090.1546 10879.76 -10879.76
|
|
1160 1744.4121 -2084.5197 -2084.5197 11286.034 -11286.034
|
|
1170 1757.7394 -2084.0004 -2084.0004 11548.282 -11548.282
|
|
1180 1821.8601 -2086.7401 -2086.7401 11282.746 -11282.746
|
|
1190 1801.9718 -2084.0004 -2084.0004 11879.914 -11879.914
|
|
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
|
Loop time of 0.231579 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
|
1220 1778.413 -2213.2935 -2213.2935 8826.8778 -8826.8778
|
|
Loop time of 0.0571249 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
|
1210 1779.9735 -2080.1523 -2080.1523 11767.914 -11767.914
|
|
1220 1761.523 -2077.9508 -2077.9508 12102.479 -12102.479
|
|
1230 1799.751 -2079.6111 -2079.6111 11976.738 -11976.738
|
|
1240 1852.8341 -2082.3812 -2082.3812 12122.449 -12122.449
|
|
1250 1835.3624 -2080.6598 -2080.6598 12594.439 -12594.439
|
|
1260 1822.3142 -2079.3754 -2079.3754 12980.571 -12980.571
|
|
1270 1824.7898 -2079.2048 -2079.2048 13133.515 -13133.515
|
|
1280 1835.3097 -2079.6291 -2079.6291 13141.016 -13141.016
|
|
1290 1918.3152 -2084.9315 -2084.9315 12831.552 -12831.552
|
|
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
|
Loop time of 0.231616 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
|
1320 1872.0268 -2213.3016 -2213.3016 9471.4837 -9471.4837
|
|
Loop time of 0.0559161 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
|
1310 1842.2091 -2079.9447 -2079.9447 11930.547 -11930.547
|
|
1320 1839.1324 -2079.8702 -2079.8702 11520.211 -11520.211
|
|
1330 1781.5944 -2076.2294 -2076.2294 12517.772 -12517.772
|
|
1340 1808.2791 -2078.1377 -2078.1377 12331.797 -12331.797
|
|
1350 1825.5011 -2079.4214 -2079.4214 12959.817 -12959.817
|
|
1360 1805.1617 -2078.2612 -2078.2612 12283.097 -12283.097
|
|
1370 1794.2198 -2077.7174 -2077.7174 11854.379 -11854.379
|
|
1380 1856.0315 -2081.9959 -2081.9959 12222.656 -12222.656
|
|
1390 1830.6929 -2080.5837 -2080.5837 12676.219 -12676.219
|
|
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
|
|
Loop time of 0.231967 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
|
|
1419 1787.3453 -2213.3099 -2213.3099 8888.2838 -8888.2838
|
|
Loop time of 0.0533779 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1787.3453 -2083.1407 -2083.1407 12644.184 -12644.184
|
|
1410 1858.6264 -2088.1699 -2088.1699 13665.536 -13665.536
|
|
1420 1836.7078 -2087.1342 -2087.1342 13718.627 -13718.627
|
|
1430 1761.5946 -2082.6238 -2082.6238 13729.715 -13729.715
|
|
1440 1825.9335 -2087.3258 -2087.3258 13009.414 -13009.414
|
|
1450 1817.7629 -2087.2906 -2087.2906 12876.965 -12876.965
|
|
1460 1773.2189 -2084.9022 -2084.9022 12124.77 -12124.77
|
|
1470 1742.8153 -2083.4385 -2083.4385 11686.602 -11686.602
|
|
1480 1741.4145 -2083.843 -2083.843 11494.225 -11494.225
|
|
1490 1765.3668 -2085.8995 -2085.8995 11215.781 -11215.781
|
|
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
|
|
Loop time of 0.227673 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
|
|
1517 1760.2197 -2213.245 -2213.245 8696.1847 -8696.1847
|
|
Loop time of 0.0443079 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1760.2197 -2088.1491 -2088.1491 12985.172 -12985.172
|
|
1510 1927.1878 -2099.7308 -2099.7308 12023.236 -12023.236
|
|
1520 1616.4053 -2079.8776 -2079.8776 12507.037 -12507.037
|
|
1530 1598.2599 -2079.1598 -2079.1598 11597.301 -11597.301
|
|
1540 1792.8199 -2092.3519 -2092.3519 10302.629 -10302.629
|
|
1550 1633.2272 -2082.1258 -2082.1258 11028.733 -11028.733
|
|
1560 1596.4787 -2079.8411 -2079.8411 11401.206 -11401.206
|
|
1570 1803.3749 -2093.4571 -2093.4571 11211.847 -11211.847
|
|
1580 1632.0154 -2081.9939 -2081.9939 13381.635 -13381.635
|
|
1590 1718.3971 -2087.372 -2087.372 14772.258 -14772.258
|
|
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
|
Loop time of 0.227694 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
|
1618 2048.734 -2213.2799 -2213.2799 10685.447 -10685.447
|
|
Loop time of 0.038959 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
|
1610 1699.675 -2080.9037 -2080.9037 11840.386 -11840.386
|
|
1620 1817.4828 -2081.4111 -2081.4111 13490.885 -13490.885
|
|
1630 1813.0686 -2081.5266 -2081.5266 13881.909 -13881.909
|
|
1640 1779.9893 -2079.3276 -2079.3276 13857.386 -13857.386
|
|
1650 1937.4396 -2087.3853 -2087.3853 13788.514 -13788.514
|
|
1660 1762.8309 -2083.9296 -2083.9296 12151.903 -12151.903
|
|
1670 1791.277 -2082.2407 -2082.2407 12210.144 -12210.144
|
|
1680 1803.435 -2081.2765 -2081.2765 12398.317 -12398.317
|
|
1690 1802.7286 -2080.2585 -2080.2585 12311.1 -12311.1
|
|
1700 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
|
|
Loop time of 0.228129 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
|
|
1610 1818.7567 -2079.2051 -2079.2051 12961.247 -12961.247
|
|
1620 1853.2617 -2080.4774 -2080.4774 13334.998 -13334.998
|
|
1630 1845.6923 -2079.1003 -2079.1003 14024.126 -14024.126
|
|
1640 1842.4692 -2078.142 -2078.142 13972.69 -13972.69
|
|
1650 1932.9485 -2083.4976 -2083.4976 13927.397 -13927.397
|
|
1660 1891.8513 -2080.3519 -2080.3519 14382.688 -14382.688
|
|
1670 1871.3356 -2078.7396 -2078.7396 15250.018 -15250.018
|
|
1680 1889.0458 -2079.7669 -2079.7669 14923.552 -14923.552
|
|
1690 1896.2267 -2080.2296 -2080.2296 13037.903 -13037.903
|
|
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
|
Loop time of 0.228841 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
|
1716 1836.5539 -2213.2588 -2213.2588 9221.7377 -9221.7377
|
|
Loop time of 0.0428541 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
|
1710 1859.5138 -2078.0746 -2078.0746 12410.243 -12410.243
|
|
1720 1819.1932 -2075.6335 -2075.6335 12724.601 -12724.601
|
|
1730 1813.3698 -2075.501 -2075.501 12702.894 -12702.894
|
|
1740 1840.4368 -2077.5556 -2077.5556 13145.533 -13145.533
|
|
1750 1872.195 -2079.983 -2079.983 13220.848 -13220.848
|
|
1760 1847.9633 -2078.804 -2078.804 13870.064 -13870.064
|
|
1770 1887.8505 -2081.9384 -2081.9384 15041.963 -15041.963
|
|
1780 1967.1648 -2087.8474 -2087.8474 14594.014 -14594.014
|
|
1790 1866.7002 -2082.0986 -2082.0986 13615.248 -13615.248
|
|
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
|
Loop time of 0.232462 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
|
1819 1761.77 -2213.2705 -2213.2705 8712.9668 -8712.9668
|
|
Loop time of 0.043287 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
|
1810 1703.4947 -2073.1063 -2073.1063 12008.391 -12008.391
|
|
1820 1780.1034 -2078.8985 -2078.8985 11424.159 -11424.159
|
|
1830 1792.3191 -2080.4109 -2080.4109 11527.375 -11527.375
|
|
1840 1740.7982 -2077.6542 -2077.6542 13041.565 -13041.565
|
|
1850 1860.8658 -2086.1706 -2086.1706 14356.817 -14356.817
|
|
1860 1942.1014 -2092.2204 -2092.2204 14527.618 -14527.618
|
|
1870 1830.8975 -2085.683 -2085.683 15024.292 -15024.292
|
|
1880 1809.0262 -2085.0269 -2085.0269 14356.631 -14356.631
|
|
1890 1832.6706 -2087.3315 -2087.3315 13353.932 -13353.932
|
|
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
|
Loop time of 0.227046 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
|
1917 1791.352 -2213.2561 -2213.2561 8912.2973 -8912.2973
|
|
Loop time of 0.0440671 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
|
1910 1839.8996 -2088.5949 -2088.5949 13946.912 -13946.912
|
|
1920 1728.8047 -2084.4404 -2084.4404 13398.47 -13398.47
|
|
1930 1844.6379 -2087.8523 -2087.8523 12606.037 -12606.037
|
|
1940 1750.4698 -2084.9552 -2084.9552 12830.245 -12830.245
|
|
1950 1777.4189 -2083.7326 -2083.7326 12890.868 -12890.868
|
|
1960 1757.0139 -2081.0743 -2081.0743 12928.49 -12928.49
|
|
1970 1815.4975 -2082.2189 -2082.2189 12590.606 -12590.606
|
|
1980 1820.5692 -2083.6914 -2083.6914 11259.175 -11259.175
|
|
1990 1760.8482 -2081.178 -2081.178 12204.966 -12204.966
|
|
2000 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
|
|
Loop time of 0.225181 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
|
|
1910 1835.8382 -2083.7475 -2083.7475 13543.202 -13543.202
|
|
1920 1838.6207 -2084.1142 -2084.1142 13995.434 -13995.434
|
|
1930 1844.8228 -2084.7395 -2084.7395 14254.28 -14254.28
|
|
1940 1809.1821 -2082.6216 -2082.6216 14113.256 -14113.256
|
|
1950 1866.6498 -2086.6639 -2086.6639 13152.916 -13152.916
|
|
1960 1854.176 -2086.1617 -2086.1617 11993.967 -11993.967
|
|
1970 1710.438 -2077.0061 -2077.0061 12356.799 -12356.799
|
|
1980 1713.8796 -2077.4442 -2077.4442 12066.558 -12066.558
|
|
1990 1830.1984 -2085.2536 -2085.2536 11224.423 -11224.423
|
|
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
|
|
Loop time of 0.227497 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.27283 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
|
|
2018 1745.1241 -2213.2723 -2213.2723 8595.2359 -8595.2359
|
|
Loop time of 0.0472109 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.58618 Mbytes
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Step Temp PotEng pe Press press
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|
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
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|
2010 1764.5303 -2081.1092 -2081.1092 12533.707 -12533.707
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|
2020 1803.9081 -2083.7299 -2083.7299 12751.448 -12751.448
|
|
2030 1839.3617 -2086.0949 -2086.0949 12814.216 -12814.216
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|
2040 1868.2548 -2088.0926 -2088.0926 13020.533 -13020.533
|
|
2050 1793.5586 -2083.3252 -2083.3252 13251.553 -13251.553
|
|
2060 1775.5342 -2082.3028 -2082.3028 12783.678 -12783.678
|
|
2070 1851.6766 -2087.482 -2087.482 12508.389 -12508.389
|
|
2080 1855.9094 -2087.9994 -2087.9994 12382.735 -12382.735
|
|
2090 1728.9486 -2079.9079 -2079.9079 12119.774 -12119.774
|
|
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
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|
Loop time of 0.224497 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.27283 Mbytes
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Step Temp PotEng pe Press press
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|
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
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|
2119 1750.5079 -2213.2837 -2213.2837 8634.903 -8634.903
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Loop time of 0.0529981 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.58618 Mbytes
|
|
Step Temp PotEng pe Press press
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|
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
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Loop time of 7.15221 on 1 procs for 19 steps with 511 atoms
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|
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PRD stats:
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Dephase time (%) = 1.35367 (18.9266)
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Dynamics time (%) = 4.56775 (63.8649)
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Quench time (%) = 0.957592 (13.3888)
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Other time (%) = 0.0734553 (1.02703)
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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
|
|
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 = 98
|
|
Dangerous builds = 0
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