forked from lijiext/lammps
632 lines
37 KiB
Groff
632 lines
37 KiB
Groff
LAMMPS (18 Feb 2013)
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Processor partition = 2
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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 5.4310000000000000497 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 0.200207 on 1 procs for 100 steps with 511 atoms
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Pair time (%) = 0.196045 (97.9214)
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Neigh time (%) = 0.00137591 (0.687246)
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Comm time (%) = 0.000874281 (0.436689)
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Outpt time (%) = 6.96182e-05 (0.0347731)
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Other time (%) = 0.00184178 (0.91994)
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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 2.8349999999999999645
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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 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-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 = 3.74842 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 0.0556271 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.59583 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 1453.0014 -2126.4815 -2126.4815 17039.938 -17039.938
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120 1712.5747 -2118.2811 -2118.2811 19245.699 -19245.699
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130 1816.1055 -2117.2078 -2117.2078 19172.109 -19172.109
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140 1741.5479 -2111.5113 -2111.5113 18643.317 -18643.317
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150 1779.1262 -2108.4242 -2108.4242 18055.809 -18055.809
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160 1708.5416 -2100.8014 -2100.8014 18706.608 -18706.608
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170 1810.3199 -2099.9306 -2099.9306 18691.592 -18691.592
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180 1805.675 -2098.8187 -2098.8187 17517.611 -17517.611
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190 1827.5401 -2099.2194 -2099.2194 17130.547 -17130.547
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200 1726.2196 -2093.025 -2093.025 16774.098 -16774.098
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Loop time of 0.218774 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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100 1726.2196 -2093.025 -2093.025 16774.098 -16774.098
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110 1740.3774 -2092.6139 -2092.6139 15523.606 -15523.606
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120 1781.5972 -2093.9535 -2093.9535 14428.677 -14428.677
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130 1684.5193 -2086.1781 -2086.1781 14825.487 -14825.487
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140 1613.5723 -2080.1384 -2080.1384 14868.993 -14868.993
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150 1755.5164 -2087.9807 -2087.9807 13748.119 -13748.119
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160 1738.7712 -2085.2666 -2085.2666 14802.112 -14802.112
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170 1674.8255 -2079.507 -2079.507 15674.35 -15674.35
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180 1760.9622 -2083.599 -2083.599 15769.066 -15769.066
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190 1899.9806 -2091.1229 -2091.1229 16231.019 -16231.019
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200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298
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Loop time of 0.228664 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 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298
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217 1814.7529 -2213.2613 -2213.2613 9069.1206 -9069.1206
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Loop time of 0.0372241 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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200 1814.7529 -2083.245 -2083.245 15201.593 -15201.593
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210 1801.6419 -2081.0472 -2081.0472 15342.659 -15342.659
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220 1881.8236 -2085.0669 -2085.0669 14755.087 -14755.087
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230 1866.0873 -2082.8539 -2082.8539 13894.752 -13894.752
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240 1792.3297 -2076.96 -2076.96 13354.538 -13354.538
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250 1787.3004 -2075.652 -2075.652 13316.541 -13316.541
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260 1830.871 -2077.5427 -2077.5427 12617.353 -12617.353
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270 1791.7089 -2074.006 -2074.006 13195.786 -13195.786
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280 1849.0237 -2076.8667 -2076.8667 13418.75 -13418.75
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290 1929.6949 -2081.3067 -2081.3067 14728.325 -14728.325
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300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
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Loop time of 0.22818 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 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
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317 1879.9418 -2213.2283 -2213.2283 9516.969 -9516.969
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Loop time of 0.044373 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
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310 1838.8029 -2078.0409 -2078.0409 14753.009 -14753.009
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320 1789.8725 -2076.7713 -2076.7713 15560.98 -15560.98
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330 1950.1614 -2086.0999 -2086.0999 13361.512 -13361.512
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340 1759.3354 -2082.9137 -2082.9137 12750.26 -12750.26
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350 1857.8525 -2086.2264 -2086.2264 13541.869 -13541.869
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360 1873.6249 -2090.6161 -2090.6161 12790.402 -12790.402
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370 1704.2028 -2083.8532 -2083.8532 12022.063 -12022.063
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380 1824.0288 -2084.9296 -2084.9296 13078.149 -13078.149
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390 1823.8695 -2086.0185 -2086.0185 12394.039 -12394.039
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400 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443
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Loop time of 0.228451 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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300 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443
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310 1790.3054 -2084.4713 -2084.4713 11190.448 -11190.448
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320 1732.854 -2080.2375 -2080.2375 11020.269 -11020.269
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330 1679.9775 -2076.2292 -2076.2292 10476.6 -10476.6
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340 1706.236 -2077.3108 -2077.3108 10973.286 -10973.286
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350 1798.7321 -2082.6213 -2082.6213 12099.734 -12099.734
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360 1827.8354 -2083.7164 -2083.7164 12269.553 -12269.553
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370 1803.5781 -2081.3205 -2081.3205 11882.622 -11882.622
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380 1831.5584 -2082.4022 -2082.4022 11868.591 -11868.591
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390 1865.1115 -2083.8776 -2083.8776 12451.163 -12451.163
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400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
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Loop time of 0.22865 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 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
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421 1885.8707 -2213.3072 -2213.3072 9565.3643 -9565.3643
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Loop time of 0.058778 on 1 procs for 21 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
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410 1840.8997 -2081.0851 -2081.0851 13049.359 -13049.359
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420 1860.5306 -2081.9195 -2081.9195 12866.668 -12866.668
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430 1842.0725 -2080.3072 -2080.3072 11967.296 -11967.296
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440 1778.5284 -2075.7716 -2075.7716 11672.911 -11672.911
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450 1792.767 -2076.3662 -2076.3662 11362.562 -11362.562
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460 1812.368 -2077.2861 -2077.2861 11982.449 -11982.449
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470 1805.4534 -2076.4744 -2076.4744 11355.668 -11355.668
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480 1771.7109 -2073.8789 -2073.8789 11574.724 -11574.724
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490 1895.5684 -2081.6811 -2081.6811 10875.512 -10875.512
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500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
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Loop time of 0.228616 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 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
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519 1863.4356 -2213.2964 -2213.2964 9413.3063 -9413.3063
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Loop time of 0.051645 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
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510 1811.0452 -2075.5953 -2075.5953 12654.915 -12654.915
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520 1939.3016 -2083.9091 -2083.9091 12699.136 -12699.136
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530 1865.6263 -2079.0274 -2079.0274 13205.704 -13205.704
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540 1840.8195 -2077.4842 -2077.4842 13607.888 -13607.888
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550 1910.185 -2082.2276 -2082.2276 13164.337 -13164.337
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560 1897.5018 -2081.7046 -2081.7046 12541.871 -12541.871
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570 1805.2364 -2076.0408 -2076.0408 12518.288 -12518.288
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580 1820.8895 -2077.5197 -2077.5197 12510.55 -12510.55
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590 1880.7209 -2081.9748 -2081.9748 11279.988 -11279.988
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600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
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Loop time of 0.229592 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 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
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621 1774.2632 -2213.3211 -2213.3211 8802.4378 -8802.4378
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Loop time of 0.0593848 on 1 procs for 21 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
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610 1776.4519 -2076.2072 -2076.2072 11432.057 -11432.057
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620 1866.4889 -2082.7151 -2082.7151 11939.587 -11939.587
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630 1757.9348 -2076.135 -2076.135 12794.432 -12794.432
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640 1821.0434 -2080.8738 -2080.8738 12398.818 -12398.818
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650 1878.4228 -2085.2725 -2085.2725 13017.551 -13017.551
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660 1874.4782 -2085.7432 -2085.7432 13297.304 -13297.304
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670 1796.8744 -2081.4171 -2081.4171 12112.746 -12112.746
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680 1789.2824 -2081.7003 -2081.7003 11627.391 -11627.391
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690 1769.7646 -2081.1645 -2081.1645 12468.2 -12468.2
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700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838
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Loop time of 0.227894 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 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838
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720 1781.4831 -2213.249 -2213.249 8849.8358 -8849.8358
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Loop time of 0.0444601 on 1 procs for 20 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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700 1781.4831 -2088.3939 -2088.3939 12218.534 -12218.534
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710 1724.4898 -2085.2684 -2085.2684 11903.569 -11903.569
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720 1764.7152 -2088.4829 -2088.4829 11526.3 -11526.3
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730 1724.9813 -2086.3524 -2086.3524 12129.067 -12129.067
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740 1711.2186 -2085.8354 -2085.8354 12875.329 -12875.329
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750 1774.7765 -2090.326 -2090.326 12385.579 -12385.579
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760 1787.964 -2091.4692 -2091.4692 11889.535 -11889.535
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770 1711.6992 -2086.6713 -2086.6713 12283.555 -12283.555
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780 1717.7443 -2087.2139 -2087.2139 11537.044 -11537.044
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790 1683.3367 -2084.9743 -2084.9743 10800.126 -10800.126
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800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
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Loop time of 0.228734 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 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
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819 1631.6415 -2213.3087 -2213.3087 7818.8075 -7818.8075
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Loop time of 0.048811 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
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810 1790.007 -2081.8313 -2081.8313 13202.119 -13202.119
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820 1849.219 -2084.8387 -2084.8387 12576.218 -12576.218
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830 1792.8687 -2084.1604 -2084.1604 11392.768 -11392.768
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840 1731.9467 -2079.4445 -2079.4445 12892.679 -12892.679
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850 1785.6213 -2078.2286 -2078.2286 13776.917 -13776.917
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860 1831.1149 -2080.0094 -2080.0094 12904.24 -12904.24
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870 1819.41 -2081.0253 -2081.0253 12547.946 -12547.946
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880 1758.8325 -2078.0286 -2078.0286 12618.106 -12618.106
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890 1763.5444 -2075.2871 -2075.2871 13398.793 -13398.793
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900 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327
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Loop time of 0.228458 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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800 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327
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810 1851.8312 -2077.9782 -2077.9782 12015.32 -12015.32
|
|
820 1808.4808 -2074.7871 -2074.7871 11857.883 -11857.883
|
|
830 1828.2295 -2075.7871 -2075.7871 11715.86 -11715.86
|
|
840 1836.1989 -2076.03 -2076.03 12095.951 -12095.951
|
|
850 1806.7992 -2073.8356 -2073.8356 12485.462 -12485.462
|
|
860 1889.8731 -2079.0926 -2079.0926 12485.696 -12485.696
|
|
870 1879.6457 -2078.2828 -2078.2828 13039.623 -13039.623
|
|
880 1832.0939 -2075.1105 -2075.1105 12938.4 -12938.4
|
|
890 1875.4331 -2078.0004 -2078.0004 12216.702 -12216.702
|
|
900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748
|
|
Loop time of 0.230588 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748
|
|
919 1914.4276 -2213.3188 -2213.3188 9764.087 -9764.087
|
|
Loop time of 0.0494659 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
900 1914.4276 -2081.8053 -2081.8053 13963.686 -13963.686
|
|
910 1810.633 -2075.2099 -2075.2099 14043.827 -14043.827
|
|
920 1839.0572 -2077.3907 -2077.3907 13195.428 -13195.428
|
|
930 1875.3856 -2080.1678 -2080.1678 12550.917 -12550.917
|
|
940 1774.6978 -2073.9954 -2073.9954 12878.164 -12878.164
|
|
950 1739.4586 -2072.1025 -2072.1025 12381.741 -12381.741
|
|
960 1860.7393 -2080.5553 -2080.5553 11340.855 -11340.855
|
|
970 1675.5209 -2068.7733 -2068.7733 12264.795 -12264.795
|
|
980 1794.0159 -2076.9546 -2076.9546 12079.272 -12079.272
|
|
990 1965.1199 -2088.653 -2088.653 12866.959 -12866.959
|
|
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
|
Loop time of 0.230387 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
|
1016 1860.4796 -2213.2478 -2213.2478 9385.9786 -9385.9786
|
|
Loop time of 0.04182 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
|
1010 1725.5676 -2081.2141 -2081.2141 12659.195 -12659.195
|
|
1020 1776.6517 -2080.2782 -2080.2782 14283.292 -14283.292
|
|
1030 1892.8575 -2087.068 -2087.068 14207.132 -14207.132
|
|
1040 1779.8487 -2086.4423 -2086.4423 13177.279 -13177.279
|
|
1050 1827.1799 -2088.9648 -2088.9648 12860.512 -12860.512
|
|
1060 1788.3529 -2088.9653 -2088.9653 12121.719 -12121.719
|
|
1070 1710.9667 -2083.8206 -2083.8206 12445.746 -12445.746
|
|
1080 1828.553 -2086.433 -2086.433 12715.209 -12715.209
|
|
1090 1823.9802 -2088.7607 -2088.7607 12059.344 -12059.344
|
|
1100 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622
|
|
Loop time of 0.225763 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1000 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622
|
|
1010 1699.0134 -2083.5757 -2083.5757 11300.601 -11300.601
|
|
1020 1628.0232 -2079.447 -2079.447 11165.976 -11165.976
|
|
1030 1649.3552 -2081.1852 -2081.1852 11327.923 -11327.923
|
|
1040 1780.5559 -2090.032 -2090.032 11432.453 -11432.453
|
|
1050 1757.6796 -2088.6549 -2088.6549 11052.281 -11052.281
|
|
1060 1707.3484 -2085.4178 -2085.4178 11557.124 -11557.124
|
|
1070 1740.6914 -2087.5927 -2087.5927 12294.274 -12294.274
|
|
1080 1770.6598 -2089.4669 -2089.4669 12907.34 -12907.34
|
|
1090 1742.39 -2087.4355 -2087.4355 13144.749 -13144.749
|
|
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
|
Loop time of 0.229148 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
|
1116 1806.4889 -2213.2741 -2213.2741 9022.1362 -9022.1362
|
|
Loop time of 0.042588 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
|
1110 1759.3742 -2088.0631 -2088.0631 12373.16 -12373.16
|
|
1120 1741.0508 -2086.5288 -2086.5288 11902.565 -11902.565
|
|
1130 1752.2435 -2086.8177 -2086.8177 11844.496 -11844.496
|
|
1140 1786.7182 -2088.5202 -2088.5202 11401.503 -11401.503
|
|
1150 1760.1379 -2086.0667 -2086.0667 11634.293 -11634.293
|
|
1160 1737.621 -2083.7432 -2083.7432 12261.472 -12261.472
|
|
1170 1706.1721 -2080.6152 -2080.6152 11900.384 -11900.384
|
|
1180 1692.9524 -2078.4392 -2078.4392 11857.894 -11857.894
|
|
1190 1845.4734 -2086.9009 -2086.9009 12368.868 -12368.868
|
|
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
|
Loop time of 0.227931 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
|
1217 1931.9798 -2213.2743 -2213.2743 9876.9115 -9876.9115
|
|
Loop time of 0.0442169 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
|
1210 1844.6662 -2083.5459 -2083.5459 13676.012 -13676.012
|
|
1220 1823.5246 -2080.8506 -2080.8506 13754.811 -13754.811
|
|
1230 1855.1817 -2081.8069 -2081.8069 13072.56 -13072.56
|
|
1240 1817.3161 -2078.3873 -2078.3873 13440.344 -13440.344
|
|
1250 1846.7917 -2079.601 -2079.601 13176.331 -13176.331
|
|
1260 1879.5517 -2081.1956 -2081.1956 12521.935 -12521.935
|
|
1270 1856.8093 -2079.3203 -2079.3203 12606.391 -12606.391
|
|
1280 1802.8957 -2075.5089 -2075.5089 13433.639 -13433.639
|
|
1290 1858.5815 -2079.0007 -2079.0007 11938.06 -11938.06
|
|
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
|
Loop time of 0.230682 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
|
1320 1855.8203 -2213.31 -2213.31 9361.0005 -9361.0005
|
|
Loop time of 0.0519319 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
|
1310 1874.9965 -2079.9692 -2079.9692 11644.669 -11644.669
|
|
1320 1769.8025 -2073.0867 -2073.0867 11913.24 -11913.24
|
|
1330 1767.7322 -2072.9816 -2072.9816 11519.778 -11519.778
|
|
1340 1877.3892 -2080.2309 -2080.2309 11401.149 -11401.149
|
|
1350 1832.5468 -2077.3496 -2077.3496 11388.096 -11388.096
|
|
1360 1824.2863 -2076.9333 -2076.9333 13175.108 -13175.108
|
|
1370 1878.976 -2080.7152 -2080.7152 13742.012 -13742.012
|
|
1380 1853.0704 -2079.2587 -2079.2587 13419.479 -13419.479
|
|
1390 1879.4579 -2081.3358 -2081.3358 13342.696 -13342.696
|
|
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
|
Loop time of 0.228864 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
|
1418 1900.1245 -2213.3012 -2213.3012 9665.7068 -9665.7068
|
|
Loop time of 0.0449259 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
|
1410 1901.6666 -2083.8299 -2083.8299 13518.235 -13518.235
|
|
1420 1818.6697 -2079.0462 -2079.0462 13733.805 -13733.805
|
|
1430 1760.3629 -2075.8907 -2075.8907 13140.244 -13140.244
|
|
1440 1797.4632 -2078.982 -2078.982 11102.802 -11102.802
|
|
1450 1787.354 -2078.9476 -2078.9476 11338.448 -11338.448
|
|
1460 1762.8326 -2077.925 -2077.925 11770.958 -11770.958
|
|
1470 1798.49 -2080.8371 -2080.8371 11559.353 -11559.353
|
|
1480 1811.1557 -2082.2118 -2082.2118 13113.303 -13113.303
|
|
1490 1874.659 -2086.985 -2086.985 13079.855 -13079.855
|
|
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
|
Loop time of 0.230282 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
|
1519 1882.075 -2213.3023 -2213.3023 9541.1899 -9541.1899
|
|
Loop time of 0.0428538 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
|
1510 1847.5745 -2086.6473 -2086.6473 13865.395 -13865.395
|
|
1520 1776.4045 -2082.7466 -2082.7466 12604.819 -12604.819
|
|
1530 1744.8455 -2081.3864 -2081.3864 11823.185 -11823.185
|
|
1540 1769.32 -2083.6389 -2083.6389 10753.254 -10753.254
|
|
1550 1767.1256 -2084.0617 -2084.0617 10187.637 -10187.637
|
|
1560 1736.4738 -2082.5362 -2082.5362 11049.891 -11049.891
|
|
1570 1700.4926 -2080.5399 -2080.5399 12042.247 -12042.247
|
|
1580 1696.0678 -2080.4908 -2080.4908 11552.055 -11552.055
|
|
1590 1720.0071 -2082.1654 -2082.1654 11110.307 -11110.307
|
|
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
|
Loop time of 0.229181 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
|
1617 1810.361 -2213.2909 -2213.2909 9047.1326 -9047.1326
|
|
Loop time of 0.0454371 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
|
1610 1738.2296 -2084.0656 -2084.0656 11367.025 -11367.025
|
|
1620 1732.2548 -2079.551 -2079.551 11352.482 -11352.482
|
|
1630 1823.6067 -2081.0447 -2081.0447 11759.019 -11759.019
|
|
1640 1747.0418 -2077.4773 -2077.4773 11967.929 -11967.929
|
|
1650 1811.7099 -2078.1627 -2078.1627 11353.138 -11353.138
|
|
1660 1706.9977 -2071.9188 -2071.9188 10638.169 -10638.169
|
|
1670 1829.7223 -2073.7338 -2073.7338 11869.478 -11869.478
|
|
1680 1811.4357 -2074.3495 -2074.3495 12307.737 -12307.737
|
|
1690 1714.1408 -2068.5122 -2068.5122 13422.716 -13422.716
|
|
1700 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805
|
|
Loop time of 0.226494 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805
|
|
1610 1960.8575 -2078.866 -2078.866 12934.864 -12934.864
|
|
1620 1923.6166 -2076.54 -2076.54 14112.707 -14112.707
|
|
1630 1944.7555 -2078.2457 -2078.2457 13865.325 -13865.325
|
|
1640 1902.2989 -2075.9002 -2075.9002 13297.512 -13297.512
|
|
1650 1849.5907 -2072.9273 -2072.9273 13933.385 -13933.385
|
|
1660 1926.326 -2078.5135 -2078.5135 13981.854 -13981.854
|
|
1670 1920.9614 -2078.7358 -2078.7358 13767.146 -13767.146
|
|
1680 1850.6527 -2074.6766 -2074.6766 13812.372 -13812.372
|
|
1690 1863.9535 -2076.0517 -2076.0517 12782.004 -12782.004
|
|
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
|
Loop time of 0.228946 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
|
1716 1893.9231 -2213.2837 -2213.2837 9620.0072 -9620.0072
|
|
Loop time of 0.0387161 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
|
1710 1875.7299 -2077.7377 -2077.7377 13345.116 -13345.116
|
|
1720 1898.0515 -2079.6613 -2079.6613 14132.452 -14132.452
|
|
1730 1882.8777 -2079.146 -2079.146 13699.059 -13699.059
|
|
1740 1816.9287 -2075.2717 -2075.2717 13073.965 -13073.965
|
|
1750 1862.4091 -2078.7296 -2078.7296 12789.163 -12789.163
|
|
1760 1893.0397 -2081.2522 -2081.2522 13312.699 -13312.699
|
|
1770 1834.7444 -2077.9575 -2077.9575 14033.233 -14033.233
|
|
1780 1864.6391 -2080.5104 -2080.5104 13228.094 -13228.094
|
|
1790 1854.6185 -2080.4852 -2080.4852 12156.34 -12156.34
|
|
1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453
|
|
Loop time of 0.228757 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453
|
|
1817 1783.2906 -2213.2924 -2213.2924 8858.239 -8858.239
|
|
Loop time of 0.0428009 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1783.2906 -2076.1141 -2076.1141 12468.46 -12468.46
|
|
1810 1845.4581 -2080.8627 -2080.8627 12506.58 -12506.58
|
|
1820 1801.3296 -2078.6098 -2078.6098 13055.572 -13055.572
|
|
1830 1777.9523 -2077.7188 -2077.7188 12729.867 -12729.867
|
|
1840 1758.541 -2077.0154 -2077.0154 12518.443 -12518.443
|
|
1850 1828.6136 -2082.1861 -2082.1861 11837.329 -11837.329
|
|
1860 1826.6839 -2082.6205 -2082.6205 12848.747 -12848.747
|
|
1870 1848.9771 -2084.6985 -2084.6985 14273.245 -14273.245
|
|
1880 1859.0854 -2086.037 -2086.037 13956.23 -13956.23
|
|
1890 1826.3509 -2084.6002 -2084.6002 13737.356 -13737.356
|
|
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
|
Loop time of 0.228033 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
|
1921 1856.0966 -2213.3256 -2213.3256 9364.6843 -9364.6843
|
|
Loop time of 0.0563731 on 1 procs for 21 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
|
1910 1732.1651 -2081.2025 -2081.2025 13648.771 -13648.771
|
|
1920 1791.3554 -2081.3056 -2081.3056 13652.014 -13652.014
|
|
1930 1824.4855 -2083.5698 -2083.5698 13761.469 -13761.469
|
|
1940 1789.0389 -2083.4838 -2083.4838 12938.14 -12938.14
|
|
1950 1754.5722 -2081.062 -2081.062 13678.133 -13678.133
|
|
1960 1790.0373 -2080.9357 -2080.9357 13972.404 -13972.404
|
|
1970 1815.9084 -2082.4892 -2082.4892 13423.516 -13423.516
|
|
1980 1741.0456 -2079.056 -2079.056 13024.446 -13024.446
|
|
1990 1845.2042 -2082.4853 -2082.4853 12369.149 -12369.149
|
|
2000 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669
|
|
Loop time of 0.228263 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669
|
|
1910 1859.235 -2087.1634 -2087.1634 12382.624 -12382.624
|
|
1920 1859.3456 -2087.6091 -2087.6091 12482.545 -12482.545
|
|
1930 1748.0548 -2080.7392 -2080.7392 13217.457 -13217.457
|
|
1940 1876.5822 -2089.6972 -2089.6972 12827.369 -12827.369
|
|
1950 1858.9549 -2089.1237 -2089.1237 12267.563 -12267.563
|
|
1960 1661.6597 -2076.6976 -2076.6976 13069.247 -13069.247
|
|
1970 1739.6756 -2082.3166 -2082.3166 13000.655 -13000.655
|
|
1980 1831.8527 -2088.8393 -2088.8393 11823.386 -11823.386
|
|
1990 1661.818 -2078.0492 -2078.0492 12159.308 -12159.308
|
|
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
|
|
Loop time of 0.230409 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.28247 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
|
|
2019 1700.7919 -2213.3012 -2213.3012 8294.8879 -8294.8879
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Loop time of 0.0511601 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.59583 Mbytes
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Step Temp PotEng pe Press press
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2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
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2010 1861.3608 -2091.7401 -2091.7401 11627.567 -11627.567
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|
2020 1723.5921 -2082.9109 -2082.9109 11679.426 -11679.426
|
|
2030 1715.155 -2082.5582 -2082.5582 12295.003 -12295.003
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|
2040 1850.4844 -2091.6449 -2091.6449 12563.959 -12563.959
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|
2050 1761.29 -2085.9529 -2085.9529 13011.92 -13011.92
|
|
2060 1706.9101 -2082.541 -2082.541 13421.673 -13421.673
|
|
2070 1819.5707 -2090.0959 -2090.0959 12744.935 -12744.935
|
|
2080 1798.901 -2088.8739 -2088.8739 12477.746 -12477.746
|
|
2090 1722.8968 -2084.0198 -2084.0198 12266.395 -12266.395
|
|
2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983
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|
Loop time of 0.228013 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 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983
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2118 1780.5329 -2213.3048 -2213.3048 8843.7542 -8843.7542
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Loop time of 0.0483091 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.59583 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708
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Loop time of 7.17718 on 1 procs for 18 steps with 511 atoms
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|
|
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PRD stats:
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Dephase time (%) = 1.3562 (18.896)
|
|
Dynamics time (%) = 4.58155 (63.835)
|
|
Quench time (%) = 0.945275 (13.1706)
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|
Other time (%) = 0.0760477 (1.05958)
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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
|
|
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
|
|
Neighbor list builds = 98
|
|
Dangerous builds = 0
|